CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103902 (4022)

Formula C₂₄H₃₇N₅O₆

MW 491.59

InChIKey BGQYOOUEBNMIEY-VLAUTSIDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.96

logP 2.1065

PSA 145.94

MR 129.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.83265

PM7_Total_Energy_ev -6152.38557

PM7_Electronic_Energy_ev -54069.36001

PM7_Dipole_Debye 5.70186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 553.98

PM7_COSMO_Volue_cubic_ang 620.3

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.437837285936689

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-[[2-[ethyl(methyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N(C)CC)C)CC(C)C

Canonical_SMILES CCN(C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C)C

InChI 1/C24H37N5O6/c1-6-29(5)21(31)14-25-20(30)13-26-22(32)17(4)27-23(33)19(12-16(2)3)28-24(34)35-15-18-10-8-7-9-11-18/h7-11,16-17,19H,6,12-15H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)(H,28,34)/f/h25-28H

InChI_3D 1S/C24H37N5O6/c1-6-29(5)21(31)14-25-20(30)13-26-22(32)17(4)27-23(33)19(12-16(2)3)28-24(34)35-15-18-10-8-7-9-11-18/h7-11,16-17,19H,6,12-15H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)(H,28,34)/t17-,19-/m0/s1

AuxInfo 1/1/N:12,14,15,13,16,21,1,2,3,4,5,20,18,19,17,24,22,6,23,7,8,9,10,11,25,26,27,28,29,30,31,32,33,34,35/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s6;s7;s8;;s12;s9s13;s10s20;s14s15s20;s7s19;s9s18;s10s22;s11s23;s8s16s21;d7;d8;d9;d10;d11;s11s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.8301,7.3764,0;-7.3301,9.9745,0;-4.8301,5.6444,0;-2.5981,6.5104,0;-.866,4.5104,0;-7.8301,12.5726,0;-3.8301,7.3764,0;.134,7.2425,0;-.2321,8.6085,0;-5.8301,10.8405,0;0,3.0104,0;-6.3301,6.5104,0;-6.8301,9.1085,0;-1.2321,6.8764,0;-7.3301,11.7066,0;-4.3301,6.5104,0;-1.7321,6.0104,0;-.7321,7.7425,0;-6.3301,8.2424,0;-5.8301,5.6444,0;-3.4641,6.0104,0;-.866,5.5104,0;-6.8301,10.8405,0;-7.8301,7.3764,0;-8.3301,9.9745,0;-4.3301,4.7783,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3971,12.8226,0;-8.2631,12.3226,0;-8.0801,13.0056,0;-4.2631,7.6264,0;-3.3971,7.1264,0;-3.5801,7.8094,0;-.116,6.8094,0;.384,7.6755,0;.567,6.9925,0;-.6651,8.8585,0;.201,8.3585,0;.0179,9.0415,0;-5.8301,10.3405,0;-5.8301,11.3405,0;-5.3301,10.8405,0;-.5,3.0104,0;.5,3.0104,0;-5.8971,6.7604,0;-6.7631,6.2604,0;-7.2631,8.8585,0;-6.3971,9.3585,0;-.799,6.6264,0;-1.6651,7.1264,0;-7.7631,11.4566,0;-6.8971,11.9566,0;-4.7631,6.7604,0;-1.9821,5.5774,0;-1.1651,7.9925,0;-5.8301,8.2424,0;-6.0801,5.2114,0;-3.4641,5.5104,0;-.433,5.7604,0;

Duplicates CHEMBL103902

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.sdf

Formula	C₂₄H₃₇N₅O₆
MW	491.59
InChIKey	BGQYOOUEBNMIEY-VLAUTSIDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.96
logP	2.1065
PSA	145.94
MR	129.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.83265
PM7_Total_Energy_ev	-6152.38557
PM7_Electronic_Energy_ev	-54069.36001
PM7_Dipole_Debye	5.70186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	553.98
PM7_COSMO_Volue_cubic_ang	620.3
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.437837285936689
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-[[2-[ethyl(methyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N(C)CC)C)CC(C)C
Canonical_SMILES	CCN(C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C)C
InChI	1/C24H37N5O6/c1-6-29(5)21(31)14-25-20(30)13-26-22(32)17(4)27-23(33)19(12-16(2)3)28-24(34)35-15-18-10-8-7-9-11-18/h7-11,16-17,19H,6,12-15H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)(H,28,34)/f/h25-28H
InChI_3D	1S/C24H37N5O6/c1-6-29(5)21(31)14-25-20(30)13-26-22(32)17(4)27-23(33)19(12-16(2)3)28-24(34)35-15-18-10-8-7-9-11-18/h7-11,16-17,19H,6,12-15H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)(H,28,34)/t17-,19-/m0/s1
AuxInfo	1/1/N:12,14,15,13,16,21,1,2,3,4,5,20,18,19,17,24,22,6,23,7,8,9,10,11,25,26,27,28,29,30,31,32,33,34,35/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s6;s7;s8;;s12;s9s13;s10s20;s14s15s20;s7s19;s9s18;s10s22;s11s23;s8s16s21;d7;d8;d9;d10;d11;s11s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.8301,7.3764,0;-7.3301,9.9745,0;-4.8301,5.6444,0;-2.5981,6.5104,0;-.866,4.5104,0;-7.8301,12.5726,0;-3.8301,7.3764,0;.134,7.2425,0;-.2321,8.6085,0;-5.8301,10.8405,0;0,3.0104,0;-6.3301,6.5104,0;-6.8301,9.1085,0;-1.2321,6.8764,0;-7.3301,11.7066,0;-4.3301,6.5104,0;-1.7321,6.0104,0;-.7321,7.7425,0;-6.3301,8.2424,0;-5.8301,5.6444,0;-3.4641,6.0104,0;-.866,5.5104,0;-6.8301,10.8405,0;-7.8301,7.3764,0;-8.3301,9.9745,0;-4.3301,4.7783,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3971,12.8226,0;-8.2631,12.3226,0;-8.0801,13.0056,0;-4.2631,7.6264,0;-3.3971,7.1264,0;-3.5801,7.8094,0;-.116,6.8094,0;.384,7.6755,0;.567,6.9925,0;-.6651,8.8585,0;.201,8.3585,0;.0179,9.0415,0;-5.8301,10.3405,0;-5.8301,11.3405,0;-5.3301,10.8405,0;-.5,3.0104,0;.5,3.0104,0;-5.8971,6.7604,0;-6.7631,6.2604,0;-7.2631,8.8585,0;-6.3971,9.3585,0;-.799,6.6264,0;-1.6651,7.1264,0;-7.7631,11.4566,0;-6.8971,11.9566,0;-4.7631,6.7604,0;-1.9821,5.5774,0;-1.1651,7.9925,0;-5.8301,8.2424,0;-6.0801,5.2114,0;-3.4641,5.5104,0;-.433,5.7604,0;
Duplicates	CHEMBL103902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103902.sdf