CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185612_p7 (2527408)

Formula C₄₆H₆₅N₁₀O₁₅S

MW 1030.14

InChIKey PPLPLBVUEJOBPI-LQOSYYPBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 139

Number_Heavy_Atoms 72

Number_Rings 3

Number_Bonds 141

Rotat_Bonds 39

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 25

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -1.61

logP 2.4368

PSA 409.22

MR 260.808

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -705.07476

PM7_Total_Energy_ev -13001.68835

PM7_Electronic_Energy_ev -197203.60681

PM7_Dipole_Debye 11.26337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.781

PM7_LUMO_Energy_ev 0.97

PM7_COSMO_Area_square_ang 795.47

PM7_COSMO_Volue_cubic_ang 1200.72

PM7_Electron_Affinity_ev -0.97

PM7_Ionization_Energy_ev 5.781

PM7_Energy_Gap_ev 6.751

PM7_Global_Hardness_ev 3.3755

PM7_Global_Softness_ev 0.2962524070508073

PM7_Chemical_Potential_ev -2.4055

PM7_Electronigativity_ev 2.4055

PM7_Back_Donation_Energy_ev -0.843875

PM7_Electrophilicity_ev 0.8571219448970523

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

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=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)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O

InChI 1/C46H66N10O15S/c1-27(2)23-35(45(67)55(3)36(17-18-40(60)61)46(68)56-22-8-9-28(56)24-37(48)57)54-42(64)32(19-20-47)52-44(66)34(26-41(62)63)53-43(65)33(25-38(49)58)51-39(59)12-7-21-50-72(69,70)31-15-13-30(14-16-31)71-29-10-5-4-6-11-29/h4-6,10-11,13-16,27-28,32-36,50H,7-9,12,17-26,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,51,59)(H,52,66)(H,53,65)(H,54,64)(H,60,61)(H,62,63)/p-1/fC46H65N10O15S/h47,51-54H,48-49H2/q-1

InChI_3D 1S/C46H66N10O15S/c1-27(2)23-35(45(67)55(3)36(17-18-40(60)61)46(68)56-22-8-9-28(56)24-37(48)57)54-42(64)32(19-20-47)52-44(66)34(26-41(62)63)53-43(65)33(25-38(49)58)51-39(59)12-7-21-50-72(69,70)31-15-13-30(14-16-31)71-29-10-5-4-6-11-29/h4-6,10-11,13-16,27-28,32-36,50H,7-9,12,17-26,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,51,59)(H,52,66)(H,53,65)(H,54,64)(H,60,61)(H,62,63)/p+1/t28-,32-,33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,3,35,23,24,4,5,32,6,7,8,9,36,33,37,40,39,25,38,30,31,34,46,26,10,11,12,44,42,43,45,41,14,15,16,21,22,19,17,18,20,13,50,48,49,55,51,53,52,54,56,47,58,59,60,65,69,66,70,63,61,62,64,57,67,68,71,72/E:(1,2)(5,6)(10,11)(13,14)(15,16)(60,61)(62,63)(69,70)/F:m/E:m/CRV:72.6/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;s23;s23;s24;;;;s14s26;s15;s16;s21;s22;s32;s33;;;s35;s37;s13s36;s17s31;s18s34;s19s37;s20s38;s27s28s38;s13s25s26;s14;s15;s40;s16s42;s17s43;s18s44;s19s45;s39;s20s29s41;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;;;s21;s22;s10s11;s12s55d67d68;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s50;/rC:3.7436,23.9017,0;4.2474,23.0378,0;2.7435,23.903,0;3.7461,22.1665,0;2.2423,23.0317,0;3.3697,19.7814,0;1.8685,18.9116,0;3.8736,18.9116,0;2.3724,18.0418,0;2.741,22.1591,0;2.3697,19.7769,0;3.3775,18.0374,0;.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;3.5463,1.8154,0;-.8483,13.9688,0;-4.207,9.1335,0;1.3855,12.8382,0;.8894,10.2394,0;-1.1079,8.5043,0;-1.6039,5.9054,0;4.3802,16.3069,0;-1.2343,3.54,0;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;4.7441,17.6735,0;3.0136,16.6708,0;.6272,6.5069,0;2.1259,7.3752,0;1.8683,20.6422,0;3.8788,17.1721,0;3.9929,24.335,0;4.7474,23.0393,0;2.4935,24.336,0;3.9981,21.7346,0;1.7423,23.0324,0;3.6184,20.2151,0;1.3685,18.9115,0;4.3736,18.9138,0;2.1218,17.6091,0;.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;2.4507,13.9559,0;3.3175,13.4572,0;1.0632,4.5255,0;.1964,5.0242,0;1.5069,9.3073,0;1.0082,8.4405,0;2.9494,14.8226,0;3.8162,14.324,0;-.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;3.4481,15.6894,0;4.3149,15.1908,0;-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;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;1.1348,13.2708,0;1.3894,10.2401,0;-1.3586,8.9369,0;-1.1039,5.9062,0;4.8802,16.3076,0;-4.6404,9.3828,0;

Duplicates CHEMBL5185612_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.sdf

Formula	C₄₆H₆₅N₁₀O₁₅S
MW	1030.14
InChIKey	PPLPLBVUEJOBPI-LQOSYYPBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	139
Number_Heavy_Atoms	72
Number_Rings	3
Number_Bonds	141
Rotat_Bonds	39
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	25
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-1.61
logP	2.4368
PSA	409.22
MR	260.808
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-705.07476
PM7_Total_Energy_ev	-13001.68835
PM7_Electronic_Energy_ev	-197203.60681
PM7_Dipole_Debye	11.26337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.781
PM7_LUMO_Energy_ev	0.97
PM7_COSMO_Area_square_ang	795.47
PM7_COSMO_Volue_cubic_ang	1200.72
PM7_Electron_Affinity_ev	-0.97
PM7_Ionization_Energy_ev	5.781
PM7_Energy_Gap_ev	6.751
PM7_Global_Hardness_ev	3.3755
PM7_Global_Softness_ev	0.2962524070508073
PM7_Chemical_Potential_ev	-2.4055
PM7_Electronigativity_ev	2.4055
PM7_Back_Donation_Energy_ev	-0.843875
PM7_Electrophilicity_ev	0.8571219448970523
OPENEYE_Name	(4~{S})-5-[(2~{S})-2-(2-amino-2-oxo-ethyl)pyrrolidin-1-yl]-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-azaniumyl-butanoyl]amino]-4-methyl-pentanoyl]-methyl-amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=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)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O
InChI	1/C46H66N10O15S/c1-27(2)23-35(45(67)55(3)36(17-18-40(60)61)46(68)56-22-8-9-28(56)24-37(48)57)54-42(64)32(19-20-47)52-44(66)34(26-41(62)63)53-43(65)33(25-38(49)58)51-39(59)12-7-21-50-72(69,70)31-15-13-30(14-16-31)71-29-10-5-4-6-11-29/h4-6,10-11,13-16,27-28,32-36,50H,7-9,12,17-26,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,51,59)(H,52,66)(H,53,65)(H,54,64)(H,60,61)(H,62,63)/p-1/fC46H65N10O15S/h47,51-54H,48-49H2/q-1
InChI_3D	1S/C46H66N10O15S/c1-27(2)23-35(45(67)55(3)36(17-18-40(60)61)46(68)56-22-8-9-28(56)24-37(48)57)54-42(64)32(19-20-47)52-44(66)34(26-41(62)63)53-43(65)33(25-38(49)58)51-39(59)12-7-21-50-72(69,70)31-15-13-30(14-16-31)71-29-10-5-4-6-11-29/h4-6,10-11,13-16,27-28,32-36,50H,7-9,12,17-26,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,51,59)(H,52,66)(H,53,65)(H,54,64)(H,60,61)(H,62,63)/p+1/t28-,32-,33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,3,35,23,24,4,5,32,6,7,8,9,36,33,37,40,39,25,38,30,31,34,46,26,10,11,12,44,42,43,45,41,14,15,16,21,22,19,17,18,20,13,50,48,49,55,51,53,52,54,56,47,58,59,60,65,69,66,70,63,61,62,64,57,67,68,71,72/E:(1,2)(5,6)(10,11)(13,14)(15,16)(60,61)(62,63)(69,70)/F:m/E:m/CRV:72.6/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;s23;s23;s24;;;;s14s26;s15;s16;s21;s22;s32;s33;;;s35;s37;s13s36;s17s31;s18s34;s19s37;s20s38;s27s28s38;s13s25s26;s14;s15;s40;s16s42;s17s43;s18s44;s19s45;s39;s20s29s41;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;;;s21;s22;s10s11;s12s55d67d68;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s50;/rC:3.7436,23.9017,0;4.2474,23.0378,0;2.7435,23.903,0;3.7461,22.1665,0;2.2423,23.0317,0;3.3697,19.7814,0;1.8685,18.9116,0;3.8736,18.9116,0;2.3724,18.0418,0;2.741,22.1591,0;2.3697,19.7769,0;3.3775,18.0374,0;.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;3.5463,1.8154,0;-.8483,13.9688,0;-4.207,9.1335,0;1.3855,12.8382,0;.8894,10.2394,0;-1.1079,8.5043,0;-1.6039,5.9054,0;4.3802,16.3069,0;-1.2343,3.54,0;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;4.7441,17.6735,0;3.0136,16.6708,0;.6272,6.5069,0;2.1259,7.3752,0;1.8683,20.6422,0;3.8788,17.1721,0;3.9929,24.335,0;4.7474,23.0393,0;2.4935,24.336,0;3.9981,21.7346,0;1.7423,23.0324,0;3.6184,20.2151,0;1.3685,18.9115,0;4.3736,18.9138,0;2.1218,17.6091,0;.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;2.4507,13.9559,0;3.3175,13.4572,0;1.0632,4.5255,0;.1964,5.0242,0;1.5069,9.3073,0;1.0082,8.4405,0;2.9494,14.8226,0;3.8162,14.324,0;-.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;3.4481,15.6894,0;4.3149,15.1908,0;-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;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;1.1348,13.2708,0;1.3894,10.2401,0;-1.3586,8.9369,0;-1.1039,5.9062,0;4.8802,16.3076,0;-4.6404,9.3828,0;
Duplicates	CHEMBL5185612_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185612_p7.sdf