CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100665 (711)

Formula C₃₂H₃₈N₄O₅

MW 558.68

InChIKey ZJRMRCYIFRIMFI-RSUXHLGKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.3625

PSA 136.63

MR 160.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.85444

PM7_Total_Energy_ev -6666.86131

PM7_Electronic_Energy_ev -72427.33526

PM7_Dipole_Debye 8.03383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 509.96

PM7_COSMO_Volue_cubic_ang 709.6

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 2.4212196366351417

OPENEYE_Name (3~{S})-3-[[(3~{S})-5-methyl-3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)C(CC(=O)O)NC(=O)CC(CC(C)C)NC(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C

Canonical_SMILES CC(C[C@@H](CC(=O)N[C@H](c1ccccc1)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C32H38N4O5/c1-21(2)17-26(19-30(38)35-28(20-31(39)40)24-10-5-4-6-11-24)33-29(37)18-23-13-15-25(16-14-23)34-32(41)36-27-12-8-7-9-22(27)3/h4-16,21,26,28H,17-20H2,1-3H3,(H,33,37)(H,35,38)(H,39,40)(H2,34,36,41)/f/h33-36,39H

InChI_3D 1S/C32H38N4O5/c1-21(2)17-26(19-30(38)35-28(20-31(39)40)24-10-5-4-6-11-24)33-29(37)18-23-13-15-25(16-14-23)34-32(41)36-27-12-8-7-9-22(27)3/h4-16,21,26,28H,17-20H2,1-3H3,(H,33,37)(H,35,38)(H,39,40)(H2,34,36,41)/t26-,28-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,29,26,27,28,31,16,14,15,17,32,18,30,19,20,21,22,36,33,35,34,37,38,39,41,40/E:(1,2)(5,6)(10,11)(13,14)(15,16)(39,40)/F:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,29,26,27,28,31,16,14,15,17,32,18,30,19,20,21,22,36,33,35,34,37,38,41,39,40/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s20;s21;;s15s28;s24s25s29;s27s29;s17s22;s18s22;s20s30;s19s32;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.1071,14.142,0;-6.11,13.142,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2425,14.6446,0;-1.7665,8.6239,0;-3.5015,8.6239,0;-5.2395,12.6394,0;-1.7665,9.6291,0;-3.5015,9.6291,0;-2.634,8.1264,0;0,2.0104,0;-4.372,14.142,0;-2.634,10.1368,0;-4.366,13.1368,0;-2.634,6.1264,0;-1.5,4.6264,0;2,3.7604,0;-3.5,11.6368,0;-3.5074,14.6445,0;-5.5,5.6264,0;-6.5,4.6264,0;-2.634,7.1264,0;-2.5,4.6264,0;1,3.7604,0;-4.5,4.6264,0;0,3.7604,0;-5.5,4.6264,0;-3.5,4.6264,0;-2.634,11.1368,0;-3.5,12.6368,0;-1,3.7604,0;-3.5,5.6264,0;-1.7679,5.6264,0;-1,5.4925,0;2.5,2.8944,0;-4.366,11.1368,0;2.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5401,14.392,0;-6.5434,12.8926,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2432,15.1446,0;-1.3338,8.3733,0;-3.9341,8.3733,0;-5.2409,12.1394,0;-1.3327,9.8778,0;-3.9352,9.8778,0;-3.2561,14.2122,0;-3.7587,15.0768,0;-3.0751,14.8958,0;-5,5.6264,0;-6,5.6264,0;-5.5,6.1264,0;-6.5,5.1264,0;-6.5,4.1264,0;-7,4.6264,0;-3.134,7.1264,0;-2.134,7.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1,3.2604,0;1,4.2604,0;-4.5,5.1264,0;-4.5,4.1264,0;0,4.2604,0;-5.5,4.1264,0;-3.5,4.1264,0;-2.201,11.3868,0;-3.067,12.8868,0;-1.25,3.3274,0;-3.933,5.8764,0;3,4.6264,0;

Duplicates CHEMBL100665;CHEMBL101955

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.sdf

Formula	C₃₂H₃₈N₄O₅
MW	558.68
InChIKey	ZJRMRCYIFRIMFI-RSUXHLGKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.3625
PSA	136.63
MR	160.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.85444
PM7_Total_Energy_ev	-6666.86131
PM7_Electronic_Energy_ev	-72427.33526
PM7_Dipole_Debye	8.03383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	509.96
PM7_COSMO_Volue_cubic_ang	709.6
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	2.4212196366351417
OPENEYE_Name	(3~{S})-3-[[(3~{S})-5-methyl-3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(CC(=O)O)NC(=O)CC(CC(C)C)NC(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C
Canonical_SMILES	CC(C[C@@H](CC(=O)N[C@H](c1ccccc1)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C32H38N4O5/c1-21(2)17-26(19-30(38)35-28(20-31(39)40)24-10-5-4-6-11-24)33-29(37)18-23-13-15-25(16-14-23)34-32(41)36-27-12-8-7-9-22(27)3/h4-16,21,26,28H,17-20H2,1-3H3,(H,33,37)(H,35,38)(H,39,40)(H2,34,36,41)/f/h33-36,39H
InChI_3D	1S/C32H38N4O5/c1-21(2)17-26(19-30(38)35-28(20-31(39)40)24-10-5-4-6-11-24)33-29(37)18-23-13-15-25(16-14-23)34-32(41)36-27-12-8-7-9-22(27)3/h4-16,21,26,28H,17-20H2,1-3H3,(H,33,37)(H,35,38)(H,39,40)(H2,34,36,41)/t26-,28-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,29,26,27,28,31,16,14,15,17,32,18,30,19,20,21,22,36,33,35,34,37,38,39,41,40/E:(1,2)(5,6)(10,11)(13,14)(15,16)(39,40)/F:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,29,26,27,28,31,16,14,15,17,32,18,30,19,20,21,22,36,33,35,34,37,38,41,39,40/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s20;s21;;s15s28;s24s25s29;s27s29;s17s22;s18s22;s20s30;s19s32;d19;d20;d21;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.1071,14.142,0;-6.11,13.142,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2425,14.6446,0;-1.7665,8.6239,0;-3.5015,8.6239,0;-5.2395,12.6394,0;-1.7665,9.6291,0;-3.5015,9.6291,0;-2.634,8.1264,0;0,2.0104,0;-4.372,14.142,0;-2.634,10.1368,0;-4.366,13.1368,0;-2.634,6.1264,0;-1.5,4.6264,0;2,3.7604,0;-3.5,11.6368,0;-3.5074,14.6445,0;-5.5,5.6264,0;-6.5,4.6264,0;-2.634,7.1264,0;-2.5,4.6264,0;1,3.7604,0;-4.5,4.6264,0;0,3.7604,0;-5.5,4.6264,0;-3.5,4.6264,0;-2.634,11.1368,0;-3.5,12.6368,0;-1,3.7604,0;-3.5,5.6264,0;-1.7679,5.6264,0;-1,5.4925,0;2.5,2.8944,0;-4.366,11.1368,0;2.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5401,14.392,0;-6.5434,12.8926,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2432,15.1446,0;-1.3338,8.3733,0;-3.9341,8.3733,0;-5.2409,12.1394,0;-1.3327,9.8778,0;-3.9352,9.8778,0;-3.2561,14.2122,0;-3.7587,15.0768,0;-3.0751,14.8958,0;-5,5.6264,0;-6,5.6264,0;-5.5,6.1264,0;-6.5,5.1264,0;-6.5,4.1264,0;-7,4.6264,0;-3.134,7.1264,0;-2.134,7.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1,3.2604,0;1,4.2604,0;-4.5,5.1264,0;-4.5,4.1264,0;0,4.2604,0;-5.5,4.1264,0;-3.5,4.1264,0;-2.201,11.3868,0;-3.067,12.8868,0;-1.25,3.3274,0;-3.933,5.8764,0;3,4.6264,0;
Duplicates	CHEMBL100665;CHEMBL101955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100665.sdf