CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185896_s0_p7 (2527715)

Formula C₄₀H₅₄N₁₀O₈

MW 802.93

InChIKey NBYLFTMZRDHRIF-MHIWOFNLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 18

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.39

logP 1.6533

PSA 311.97

MR 219.214

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.64468

PM7_Total_Energy_ev -9854.71597

PM7_Electronic_Energy_ev -125346.05576

PM7_Dipole_Debye 42.84855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -5.643

PM7_COSMO_Area_square_ang 683.96

PM7_COSMO_Volue_cubic_ang 980.44

PM7_Electron_Affinity_ev 5.643

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 6.193

PM7_Global_Hardness_ev 3.0965

PM7_Global_Softness_ev 0.3229452607782981

PM7_Chemical_Potential_ev -8.7395

PM7_Electronigativity_ev 8.7395

PM7_Back_Donation_Energy_ev -0.774125

PM7_Electrophilicity_ev 12.333095470692717

OPENEYE_Name [amino-[[(4~{R})-4-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/p+2/fC40H54N10O8/h41,45-49H,42-44H2/q+2

InChI_3D 1S/C40H53N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,45,51-52H,4-5,8-9,18-23,41,43-44H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)/p+1/t29-,30+,31-,32-,33-/m0/s1

AuxInfo 1/1/N:1,2,3,34,26,4,5,35,27,8,9,6,7,12,13,10,11,36,28,32,31,30,33,14,16,15,18,17,39,40,38,37,29,21,19,23,22,24,20,25,45,43,41,44,50,46,47,49,48,42,58,57,53,51,55,54,56,52/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(43,44)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;s15;s14;s16;s21;;s34;s34;s20s30;s22s31;s23s32;s24s35;d25;s20s28s29;s19;s25;s39;s22s33;s21s37;s24s38;s23s40;s25s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s57;s58;s41;s45;/rC:1.4782,8.8884,0;.6129,9.3896,0;1.4827,7.8884,0;-.2569,8.8857,0;.6129,7.3845,0;3.0906,5.0466,0;3.9604,3.5454,0;-10.4313,4.9925,0;-9.5615,3.4913,0;3.9604,5.5505,0;4.8302,4.0493,0;-11.301,4.4886,0;-10.4312,2.9874,0;-.2613,7.8805,0;3.0951,4.0466,0;-9.5659,4.4913,0;4.8346,5.0544,0;-11.3054,3.4835,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-6.9701,5.9953,0;-4.3728,6.4993,0;-3.7315,1.6701,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;-1.7755,7.0032,0;-8.7006,4.9926,0;-.6381,4.7729,0;-4.2354,4.2674,0;-4.7367,5.1327,0;-3.7341,3.4022,0;1.3645,3.0439,0;-2.6408,6.5019,0;-7.8354,5.494,0;-5.2381,5.9979,0;-4.7314,1.6686,0;.5008,1.5426,0;3.7208,.8236,0;-3.2301,.8048,0;-8.3367,6.3592,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.506,6.0006,0;-6.1033,5.4966,0;-3.2328,2.5369,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6381,4.7699,0;-6.9716,6.9953,0;-4.3743,7.4993,0;5.6998,5.5558,0;-12.1707,2.9821,0;1.9109,9.1391,0;.6128,9.8896,0;1.9164,7.6397,0;-.6896,9.1363,0;.6151,6.8845,0;2.6569,5.2953,0;3.9605,3.0454,0;-10.4313,5.4925,0;-9.1277,3.2426,0;3.9581,6.0505,0;5.2628,3.7987,0;-11.7337,4.7392,0;-10.429,2.4874,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.0262,7.4359,0;-1.5248,6.5706,0;-8.45,4.56,0;-8.9513,5.4253,0;-1.0707,4.5223,0;-.2055,5.0236,0;-4.6681,4.0168,0;-3.8028,4.5181,0;-4.3041,5.3833,0;-5.1694,4.882,0;-4.1667,3.1515,0;-3.3015,3.6528,0;1.6152,2.6113,0;-2.8914,6.9345,0;-7.5847,5.0613,0;-5.4887,6.4306,0;-4.9808,1.2352,0;3.6694,1.321,0;4.1772,.6194,0;-3.4795,.3715,0;-2.7301,.8056,0;-7.9041,6.6099,0;-8.7693,6.1086,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.5053,5.5006,0;-6.1026,4.9966,0;-2.7328,2.5377,0;5.6991,6.0558,0;-12.6041,3.2315,0;-4.9821,2.1012,0;-8.5874,6.7919,0;

Duplicates CHEMBL5185896_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.sdf

Formula	C₄₀H₅₄N₁₀O₈
MW	802.93
InChIKey	NBYLFTMZRDHRIF-MHIWOFNLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	18
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.39
logP	1.6533
PSA	311.97
MR	219.214
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.64468
PM7_Total_Energy_ev	-9854.71597
PM7_Electronic_Energy_ev	-125346.05576
PM7_Dipole_Debye	42.84855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-5.643
PM7_COSMO_Area_square_ang	683.96
PM7_COSMO_Volue_cubic_ang	980.44
PM7_Electron_Affinity_ev	5.643
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	6.193
PM7_Global_Hardness_ev	3.0965
PM7_Global_Softness_ev	0.3229452607782981
PM7_Chemical_Potential_ev	-8.7395
PM7_Electronigativity_ev	8.7395
PM7_Back_Donation_Energy_ev	-0.774125
PM7_Electrophilicity_ev	12.333095470692717
OPENEYE_Name	[amino-[[(4~{R})-4-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/p+2/fC40H54N10O8/h41,45-49H,42-44H2/q+2
InChI_3D	1S/C40H53N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,45,51-52H,4-5,8-9,18-23,41,43-44H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)/p+1/t29-,30+,31-,32-,33-/m0/s1
AuxInfo	1/1/N:1,2,3,34,26,4,5,35,27,8,9,6,7,12,13,10,11,36,28,32,31,30,33,14,16,15,18,17,39,40,38,37,29,21,19,23,22,24,20,25,45,43,41,44,50,46,47,49,48,42,58,57,53,51,55,54,56,52/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(43,44)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;s15;s14;s16;s21;;s34;s34;s20s30;s22s31;s23s32;s24s35;d25;s20s28s29;s19;s25;s39;s22s33;s21s37;s24s38;s23s40;s25s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s57;s58;s41;s45;/rC:1.4782,8.8884,0;.6129,9.3896,0;1.4827,7.8884,0;-.2569,8.8857,0;.6129,7.3845,0;3.0906,5.0466,0;3.9604,3.5454,0;-10.4313,4.9925,0;-9.5615,3.4913,0;3.9604,5.5505,0;4.8302,4.0493,0;-11.301,4.4886,0;-10.4312,2.9874,0;-.2613,7.8805,0;3.0951,4.0466,0;-9.5659,4.4913,0;4.8346,5.0544,0;-11.3054,3.4835,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-6.9701,5.9953,0;-4.3728,6.4993,0;-3.7315,1.6701,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;-1.7755,7.0032,0;-8.7006,4.9926,0;-.6381,4.7729,0;-4.2354,4.2674,0;-4.7367,5.1327,0;-3.7341,3.4022,0;1.3645,3.0439,0;-2.6408,6.5019,0;-7.8354,5.494,0;-5.2381,5.9979,0;-4.7314,1.6686,0;.5008,1.5426,0;3.7208,.8236,0;-3.2301,.8048,0;-8.3367,6.3592,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.506,6.0006,0;-6.1033,5.4966,0;-3.2328,2.5369,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6381,4.7699,0;-6.9716,6.9953,0;-4.3743,7.4993,0;5.6998,5.5558,0;-12.1707,2.9821,0;1.9109,9.1391,0;.6128,9.8896,0;1.9164,7.6397,0;-.6896,9.1363,0;.6151,6.8845,0;2.6569,5.2953,0;3.9605,3.0454,0;-10.4313,5.4925,0;-9.1277,3.2426,0;3.9581,6.0505,0;5.2628,3.7987,0;-11.7337,4.7392,0;-10.429,2.4874,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.0262,7.4359,0;-1.5248,6.5706,0;-8.45,4.56,0;-8.9513,5.4253,0;-1.0707,4.5223,0;-.2055,5.0236,0;-4.6681,4.0168,0;-3.8028,4.5181,0;-4.3041,5.3833,0;-5.1694,4.882,0;-4.1667,3.1515,0;-3.3015,3.6528,0;1.6152,2.6113,0;-2.8914,6.9345,0;-7.5847,5.0613,0;-5.4887,6.4306,0;-4.9808,1.2352,0;3.6694,1.321,0;4.1772,.6194,0;-3.4795,.3715,0;-2.7301,.8056,0;-7.9041,6.6099,0;-8.7693,6.1086,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.5053,5.5006,0;-6.1026,4.9966,0;-2.7328,2.5377,0;5.6991,6.0558,0;-12.6041,3.2315,0;-4.9821,2.1012,0;-8.5874,6.7919,0;
Duplicates	CHEMBL5185896_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p7.sdf