CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190160_p7 (2532333)

Formula C₄₈H₆₆N₁₁O₁₅

MW 1037.11

InChIKey VEAGDTHATZZACO-IOAITFKPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 142

Number_Heavy_Atoms 74

Number_Rings 3

Number_Bonds 144

Rotat_Bonds 40

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 26

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -2.53

logP 1.6067

PSA 426.86

MR 266.003

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -722.78786

PM7_Total_Energy_ev -13271.66767

PM7_Electronic_Energy_ev -198094.35159

PM7_Dipole_Debye 26.56054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.32

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 827.71

PM7_COSMO_Volue_cubic_ang 1234.11

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 5.32

PM7_Energy_Gap_ev 5.73

PM7_Global_Hardness_ev 2.865

PM7_Global_Softness_ev 0.34904013961605584

PM7_Chemical_Potential_ev -2.455

PM7_Electronigativity_ev 2.455

PM7_Back_Donation_Energy_ev -0.71625

PM7_Electrophilicity_ev 1.0518368237347295

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[4-[[4-(4-carbamoylphenoxy)benzoyl]amino]butanoylamino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-azaniumyl-butanoyl]amino]-4-methyl-pentanoyl]-methyl-amino]-5-[(2~{S})-2-(2-amino-2-oxo-ethyl)pyrrolidin-1-yl]-5-oxo-pentanoate

SMILES c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3CC(=O)N)CCC(=O)[O-])CC(C)C)CC[NH3+])CC(=O)[O-])CC(=O)N

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1CC(=O)N)CCC(=O)O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)N)CC(=O)N)CC(=O)O

InChI 1/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/p-1/fC48H66N11O15/h49,53-57H,50-52H2/q-1

InChI_3D 1S/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/p+1/t29-,32-,33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:29,30,31,37,25,26,34,1,2,3,4,5,6,7,8,38,35,39,42,41,27,40,32,33,36,48,9,10,28,11,12,46,44,45,47,43,16,17,18,23,24,13,14,21,19,20,22,15,53,51,52,50,54,55,57,56,58,59,49,63,64,65,70,72,71,73,60,61,68,66,67,69,62,74/E:(1,2)(8,9)(10,11)(12,13)(14,15)(63,64)(65,66)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOOOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;;;;;;;s25;s25;s26;;;;s16s28;s17;s18;s23;s24;s34;s35;;;s37;s39;s15s38;s19s33;s20s36;s21s39;s22s40;s29s30s40;s15s27s28;s13;s16;s17;s42;s14s41;s18s44;s19s45;s20s46;s21s47;s22s31s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s23;s24;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s53;/rC:4.9937,22.1729,0;6.4949,23.0427,0;6.8789,17.1738,0;5.375,18.039,0;5.4976,21.3032,0;6.9988,22.173,0;7.3801,18.0451,0;5.8763,18.9103,0;5.4949,23.0383,0;5.8788,17.1752,0;6.5027,21.2988,0;6.8814,18.9178,0;4.9935,23.9036,0;5.3802,16.3084,0;.4993,2.5426,0;2.6797,1.3164,0;-.8468,12.9688,0;2.3855,12.8397,0;.3881,11.1046,0;-.1079,8.5058,0;-2.1053,6.7707,0;-1.2358,4.5399,0;1.1285,5.6416,0;2.1243,8.3752,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3349,5.1692,0;-4.703,6.5347,0;-2.0996,3.0386,0;1.8142,1.8173,0;.02,12.4701,0;2.8841,13.7065,0;.6298,4.7749,0;1.2575,8.8739,0;3.3828,14.5733,0;.1312,3.9081,0;-2.4734,8.1361,0;-2.9694,5.5373,0;3.8815,15.4401,0;-3.3402,8.6348,0;-.3675,3.0413,0;.8868,11.9714,0;.3908,9.3726,0;-1.6066,7.6375,0;-2.1026,5.0386,0;-3.8362,6.036,0;.5008,1.5426,0;5.4922,24.7703,0;3.5463,1.8154,0;-.8483,13.9688,0;-4.207,9.1335,0;4.3802,16.3069,0;1.3855,12.8382,0;.8894,10.2394,0;-1.1079,8.5043,0;-1.6039,5.9054,0;-1.2343,3.54,0;3.9936,23.902,0;5.8815,15.4431,0;1.3645,3.0439,0;2.6786,.3164,0;-1.7121,12.4674,0;2.8868,11.9745,0;-.6119,11.1031,0;.3934,7.6405,0;-3.1053,6.7691,0;-.3706,5.0413,0;2.1285,5.6432,0;2.9896,8.8765,0;.6272,6.5069,0;2.1259,7.3752,0;7.38,19.7846,0;4.4937,22.1729,0;6.7436,23.4765,0;7.1289,16.7408,0;4.875,18.0375,0;5.247,20.8705,0;7.4988,22.1752,0;7.8801,18.0444,0;5.6243,19.3422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.7683,5.4185,0;-3.9015,4.9198,0;-4.5842,4.7358,0;-4.4537,6.968,0;-4.9523,6.1013,0;-5.1364,6.784,0;-2.3502,3.4713,0;-1.8489,2.606,0;-2.5322,2.788,0;1.3815,2.0678,0;2.0647,2.25,0;-.2293,12.0367,0;.2693,12.9035,0;3.3175,13.4572,0;2.4507,13.9559,0;1.0632,4.5255,0;.1964,5.0242,0;1.5069,9.3073,0;1.0082,8.4405,0;3.8162,14.324,0;2.9494,14.8226,0;-.3022,4.1574,0;.5646,3.6587,0;-2.7227,7.7027,0;-2.224,8.5695,0;-2.7201,5.9707,0;-3.2187,5.1039,0;4.3149,15.1908,0;3.4481,15.6894,0;-3.5895,8.2014,0;-3.0908,9.0682,0;-.6169,2.6079,0;1.3202,11.7221,0;-.0426,9.6219,0;-1.1732,7.3881,0;-2.352,4.6052,0;-3.5869,6.4694,0;5.9922,24.7711,0;5.2416,25.203,0;3.5468,2.3154,0;3.979,1.565,0;-1.2817,14.2181,0;-.4157,14.2194,0;-4.4563,8.7001,0;-3.9576,9.5669,0;4.1295,16.7395,0;1.1348,13.2708,0;1.3894,10.2401,0;-1.3586,8.9369,0;-1.1039,5.9062,0;-4.6404,9.3828,0;

Duplicates CHEMBL5190160_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.sdf

Formula	C₄₈H₆₆N₁₁O₁₅
MW	1037.11
InChIKey	VEAGDTHATZZACO-IOAITFKPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	142
Number_Heavy_Atoms	74
Number_Rings	3
Number_Bonds	144
Rotat_Bonds	40
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	26
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-2.53
logP	1.6067
PSA	426.86
MR	266.003
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-722.78786
PM7_Total_Energy_ev	-13271.66767
PM7_Electronic_Energy_ev	-198094.35159
PM7_Dipole_Debye	26.56054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.32
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	827.71
PM7_COSMO_Volue_cubic_ang	1234.11
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	5.32
PM7_Energy_Gap_ev	5.73
PM7_Global_Hardness_ev	2.865
PM7_Global_Softness_ev	0.34904013961605584
PM7_Chemical_Potential_ev	-2.455
PM7_Electronigativity_ev	2.455
PM7_Back_Donation_Energy_ev	-0.71625
PM7_Electrophilicity_ev	1.0518368237347295
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[4-[[4-(4-carbamoylphenoxy)benzoyl]amino]butanoylamino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-azaniumyl-butanoyl]amino]-4-methyl-pentanoyl]-methyl-amino]-5-[(2~{S})-2-(2-amino-2-oxo-ethyl)pyrrolidin-1-yl]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3CC(=O)N)CCC(=O)[O-])CC(C)C)CC[NH3+])CC(=O)[O-])CC(=O)N
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1CC(=O)N)CCC(=O)O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)N)CC(=O)N)CC(=O)O
InChI	1/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/p-1/fC48H66N11O15/h49,53-57H,50-52H2/q-1
InChI_3D	1S/C48H67N11O15/c1-26(2)22-35(47(72)58(3)36(16-17-40(63)64)48(73)59-21-5-6-29(59)23-37(50)60)57-44(69)32(18-19-49)55-46(71)34(25-41(65)66)56-45(70)33(24-38(51)61)54-39(62)7-4-20-53-43(68)28-10-14-31(15-11-28)74-30-12-8-27(9-13-30)42(52)67/h8-15,26,29,32-36H,4-7,16-25,49H2,1-3H3,(H2,50,60)(H2,51,61)(H2,52,67)(H,53,68)(H,54,62)(H,55,71)(H,56,70)(H,57,69)(H,63,64)(H,65,66)/p+1/t29-,32-,33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:29,30,31,37,25,26,34,1,2,3,4,5,6,7,8,38,35,39,42,41,27,40,32,33,36,48,9,10,28,11,12,46,44,45,47,43,16,17,18,23,24,13,14,21,19,20,22,15,53,51,52,50,54,55,57,56,58,59,49,63,64,65,70,72,71,73,60,61,68,66,67,69,62,74/E:(1,2)(8,9)(10,11)(12,13)(14,15)(63,64)(65,66)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOOOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;;;;;;;s25;s25;s26;;;;s16s28;s17;s18;s23;s24;s34;s35;;;s37;s39;s15s38;s19s33;s20s36;s21s39;s22s40;s29s30s40;s15s27s28;s13;s16;s17;s42;s14s41;s18s44;s19s45;s20s46;s21s47;s22s31s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s23;s24;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s53;/rC:4.9937,22.1729,0;6.4949,23.0427,0;6.8789,17.1738,0;5.375,18.039,0;5.4976,21.3032,0;6.9988,22.173,0;7.3801,18.0451,0;5.8763,18.9103,0;5.4949,23.0383,0;5.8788,17.1752,0;6.5027,21.2988,0;6.8814,18.9178,0;4.9935,23.9036,0;5.3802,16.3084,0;.4993,2.5426,0;2.6797,1.3164,0;-.8468,12.9688,0;2.3855,12.8397,0;.3881,11.1046,0;-.1079,8.5058,0;-2.1053,6.7707,0;-1.2358,4.5399,0;1.1285,5.6416,0;2.1243,8.3752,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3349,5.1692,0;-4.703,6.5347,0;-2.0996,3.0386,0;1.8142,1.8173,0;.02,12.4701,0;2.8841,13.7065,0;.6298,4.7749,0;1.2575,8.8739,0;3.3828,14.5733,0;.1312,3.9081,0;-2.4734,8.1361,0;-2.9694,5.5373,0;3.8815,15.4401,0;-3.3402,8.6348,0;-.3675,3.0413,0;.8868,11.9714,0;.3908,9.3726,0;-1.6066,7.6375,0;-2.1026,5.0386,0;-3.8362,6.036,0;.5008,1.5426,0;5.4922,24.7703,0;3.5463,1.8154,0;-.8483,13.9688,0;-4.207,9.1335,0;4.3802,16.3069,0;1.3855,12.8382,0;.8894,10.2394,0;-1.1079,8.5043,0;-1.6039,5.9054,0;-1.2343,3.54,0;3.9936,23.902,0;5.8815,15.4431,0;1.3645,3.0439,0;2.6786,.3164,0;-1.7121,12.4674,0;2.8868,11.9745,0;-.6119,11.1031,0;.3934,7.6405,0;-3.1053,6.7691,0;-.3706,5.0413,0;2.1285,5.6432,0;2.9896,8.8765,0;.6272,6.5069,0;2.1259,7.3752,0;7.38,19.7846,0;4.4937,22.1729,0;6.7436,23.4765,0;7.1289,16.7408,0;4.875,18.0375,0;5.247,20.8705,0;7.4988,22.1752,0;7.8801,18.0444,0;5.6243,19.3422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.7683,5.4185,0;-3.9015,4.9198,0;-4.5842,4.7358,0;-4.4537,6.968,0;-4.9523,6.1013,0;-5.1364,6.784,0;-2.3502,3.4713,0;-1.8489,2.606,0;-2.5322,2.788,0;1.3815,2.0678,0;2.0647,2.25,0;-.2293,12.0367,0;.2693,12.9035,0;3.3175,13.4572,0;2.4507,13.9559,0;1.0632,4.5255,0;.1964,5.0242,0;1.5069,9.3073,0;1.0082,8.4405,0;3.8162,14.324,0;2.9494,14.8226,0;-.3022,4.1574,0;.5646,3.6587,0;-2.7227,7.7027,0;-2.224,8.5695,0;-2.7201,5.9707,0;-3.2187,5.1039,0;4.3149,15.1908,0;3.4481,15.6894,0;-3.5895,8.2014,0;-3.0908,9.0682,0;-.6169,2.6079,0;1.3202,11.7221,0;-.0426,9.6219,0;-1.1732,7.3881,0;-2.352,4.6052,0;-3.5869,6.4694,0;5.9922,24.7711,0;5.2416,25.203,0;3.5468,2.3154,0;3.979,1.565,0;-1.2817,14.2181,0;-.4157,14.2194,0;-4.4563,8.7001,0;-3.9576,9.5669,0;4.1295,16.7395,0;1.1348,13.2708,0;1.3894,10.2401,0;-1.3586,8.9369,0;-1.1039,5.9062,0;-4.6404,9.3828,0;
Duplicates	CHEMBL5190160_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190160_p7.sdf