CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103411_t1 (3525)

Formula C₄₀H₄₃N₅O₆

MW 689.81

InChIKey DMDNVTGBTWNCCO-JVIHBZFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.62

logP 6.0107

PSA 134.88

MR 192.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.09663

PM7_Total_Energy_ev -8195.33079

PM7_Electronic_Energy_ev -92172.24881

PM7_Dipole_Debye 5.91355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 660.06

PM7_COSMO_Volue_cubic_ang 861.46

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.523241392346167

OPENEYE_Name benzyl ~{N}-[(1~{R})-2-[[(1~{S})-2-(2-benzyloxyethylamino)-1-[(4-benzyloxyphenyl)methyl]-2-oxo-ethyl]-methyl-amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COc2ccc(cc2)CC(C(=O)NCCOCc3ccccc3)N(C(=O)C(Cc4cnc[nH]4)NC(=O)OCc5ccccc5)C

Canonical_SMILES O=C(N[C@@H](C(=O)N([C@H](C(=O)NCCOCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)C)Cc1[nH]cnc1)OCc1ccccc1

InChI 1/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/f/h42-44H

InChI_3D 1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1

AuxInfo 1/1/N:31,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,32,36,20,35,33,34,21,22,25,23,24,27,26,40,39,28,29,30,42,43,41,44,45,46,47,48,51,49,50/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;s16d17;d10s11;d12s13;d14s15;s18d19;d20;;;;;s22;s23;s24;s25;s27;;s37;s28s32;s29s36;s21s27;s20d21;s28s37;s30s40;s29s31s39;d28;d29;d30;s26s33;s30s34;s35s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s44;/rC:-10.006,3.0763,0;-7.7267,-1.3768,0;1.1895,12.042,0;-10.2171,4.0538,0;-9.0557,2.7649,0;-7.4208,-.4247,0;-7.0594,-2.1216,0;.2108,11.8366,0;1.8611,11.3011,0;-9.4704,4.7267,0;-8.309,3.4378,0;-6.4376,-.2153,0;-6.0762,-1.9122,0;-.0994,10.8804,0;1.5509,10.3449,0;-4.9043,4.1601,0;-4.3688,5.8104,0;-5.8604,4.4704,0;-5.3249,6.1207,0;;1.3131,.9519,0;-4.1633,4.8317,0;-8.5125,4.4221,0;-5.7604,-.958,0;.569,10.1298,0;-6.0756,5.4523,0;-.3065,.9519,0;-1.9523,5.1656,0;-1.9002,2.5204,0;-3.4956,.4097,0;-3.5477,3.055,0;-3.2121,4.5231,0;-7.7696,5.0915,0;-4.7823,-.7497,0;.2604,9.1786,0;-1.2577,1.2606,0;-.6656,6.3251,0;-.3569,7.2763,0;-2.261,4.2144,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-.9742,5.3739,0;-2.5175,.618,0;-2.5696,3.2633,0;-2.6217,5.9085,0;-.9221,2.7287,0;-4.165,1.1526,0;-7.0267,5.7609,0;-3.8042,-.5414,0;-.0483,8.2274,0;-10.3775,2.7416,0;-8.2157,-1.4809,0;1.3438,12.5176,0;-10.693,4.2074,0;-8.9523,2.2757,0;-7.756,-.0537,0;-7.2144,-2.597,0;-.1234,12.2085,0;2.35,11.4059,0;-9.576,5.2154,0;-7.8338,3.282,0;-6.2847,.2608,0;-5.7426,-2.2847,0;-.5888,10.7777,0;1.8867,9.9745,0;-4.7994,3.6713,0;-3.9968,6.1446,0;-6.2309,4.1346,0;-5.4276,6.61,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.4435,2.5659,0;-3.6518,3.544,0;-4.0367,2.9508,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-8.1043,5.4629,0;-7.4349,4.72,0;-4.8864,-.2607,0;-4.6781,-1.2388,0;-.2152,9.3329,0;.7359,9.0243,0;-1.412,.785,0;-1.1034,1.7361,0;-1.1412,6.4794,0;-.19,6.1708,0;.1186,7.1219,0;-.8325,7.4306,0;-1.7854,4.0601,0;-2.6844,1.7235,0;.4999,2.0426,0;-.6395,5.0025,0;-2.1828,.2466,0;

Duplicates CHEMBL103411_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.sdf

Formula	C₄₀H₄₃N₅O₆
MW	689.81
InChIKey	DMDNVTGBTWNCCO-JVIHBZFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.62
logP	6.0107
PSA	134.88
MR	192.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.09663
PM7_Total_Energy_ev	-8195.33079
PM7_Electronic_Energy_ev	-92172.24881
PM7_Dipole_Debye	5.91355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	660.06
PM7_COSMO_Volue_cubic_ang	861.46
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.523241392346167
OPENEYE_Name	benzyl ~{N}-[(1~{R})-2-[[(1~{S})-2-(2-benzyloxyethylamino)-1-[(4-benzyloxyphenyl)methyl]-2-oxo-ethyl]-methyl-amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COc2ccc(cc2)CC(C(=O)NCCOCc3ccccc3)N(C(=O)C(Cc4cnc[nH]4)NC(=O)OCc5ccccc5)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N([C@H](C(=O)NCCOCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)C)Cc1[nH]cnc1)OCc1ccccc1
InChI	1/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/f/h42-44H
InChI_3D	1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1
AuxInfo	1/1/N:31,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,32,36,20,35,33,34,21,22,25,23,24,27,26,40,39,28,29,30,42,43,41,44,45,46,47,48,51,49,50/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;s16d17;d10s11;d12s13;d14s15;s18d19;d20;;;;;s22;s23;s24;s25;s27;;s37;s28s32;s29s36;s21s27;s20d21;s28s37;s30s40;s29s31s39;d28;d29;d30;s26s33;s30s34;s35s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s44;/rC:-10.006,3.0763,0;-7.7267,-1.3768,0;1.1895,12.042,0;-10.2171,4.0538,0;-9.0557,2.7649,0;-7.4208,-.4247,0;-7.0594,-2.1216,0;.2108,11.8366,0;1.8611,11.3011,0;-9.4704,4.7267,0;-8.309,3.4378,0;-6.4376,-.2153,0;-6.0762,-1.9122,0;-.0994,10.8804,0;1.5509,10.3449,0;-4.9043,4.1601,0;-4.3688,5.8104,0;-5.8604,4.4704,0;-5.3249,6.1207,0;;1.3131,.9519,0;-4.1633,4.8317,0;-8.5125,4.4221,0;-5.7604,-.958,0;.569,10.1298,0;-6.0756,5.4523,0;-.3065,.9519,0;-1.9523,5.1656,0;-1.9002,2.5204,0;-3.4956,.4097,0;-3.5477,3.055,0;-3.2121,4.5231,0;-7.7696,5.0915,0;-4.7823,-.7497,0;.2604,9.1786,0;-1.2577,1.2606,0;-.6656,6.3251,0;-.3569,7.2763,0;-2.261,4.2144,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-.9742,5.3739,0;-2.5175,.618,0;-2.5696,3.2633,0;-2.6217,5.9085,0;-.9221,2.7287,0;-4.165,1.1526,0;-7.0267,5.7609,0;-3.8042,-.5414,0;-.0483,8.2274,0;-10.3775,2.7416,0;-8.2157,-1.4809,0;1.3438,12.5176,0;-10.693,4.2074,0;-8.9523,2.2757,0;-7.756,-.0537,0;-7.2144,-2.597,0;-.1234,12.2085,0;2.35,11.4059,0;-9.576,5.2154,0;-7.8338,3.282,0;-6.2847,.2608,0;-5.7426,-2.2847,0;-.5888,10.7777,0;1.8867,9.9745,0;-4.7994,3.6713,0;-3.9968,6.1446,0;-6.2309,4.1346,0;-5.4276,6.61,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.4435,2.5659,0;-3.6518,3.544,0;-4.0367,2.9508,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-8.1043,5.4629,0;-7.4349,4.72,0;-4.8864,-.2607,0;-4.6781,-1.2388,0;-.2152,9.3329,0;.7359,9.0243,0;-1.412,.785,0;-1.1034,1.7361,0;-1.1412,6.4794,0;-.19,6.1708,0;.1186,7.1219,0;-.8325,7.4306,0;-1.7854,4.0601,0;-2.6844,1.7235,0;.4999,2.0426,0;-.6395,5.0025,0;-2.1828,.2466,0;
Duplicates	CHEMBL103411_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t1.sdf