CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110995_s0 (11910)

Formula C₂₉H₃₇N₃O₄

MW 491.63

InChIKey JSDNXNIANIQEHY-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.33558

PSA 108.29

MR 139.965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.52153

PM7_Total_Energy_ev -5802.11178

PM7_Electronic_Energy_ev -56807.1953

PM7_Dipole_Debye 3.44028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 530.24

PM7_COSMO_Volue_cubic_ang 658.94

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.444

PM7_Electronigativity_ev 5.444

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 3.5741842739990353

OPENEYE_Name methyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate

SMILES C(#N)c1ccc(cc1)C(=O)NC(CCCCCC)C(C(=O)NC(C(=O)OC)Cc2ccccc2)(C)C

Canonical_SMILES CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N

InChI 1/C29H37N3O4/c1-5-6-7-11-14-25(32-26(33)23-17-15-22(20-30)16-18-23)29(2,3)28(35)31-24(27(34)36-4)19-21-12-9-8-10-13-21/h8-10,12-13,15-18,24-25H,5-7,11,14,19H2,1-4H3,(H,31,35)(H,32,33)/f/h31-32H

InChI_3D 1S/C29H37N3O4/c1-5-6-7-11-14-25(32-26(33)23-17-15-22(20-30)16-18-23)29(2,3)28(35)31-24(27(34)36-4)19-21-12-9-8-10-13-21/h8-10,12-13,15-18,24-25H,5-7,11,14,19H2,1-4H3,(H,31,35)(H,32,33)/t24-,25-/m0/s1

AuxInfo 1/1/N:17,18,19,20,22,23,24,2,3,4,25,9,10,26,5,6,7,8,21,1,13,11,12,27,28,14,16,15,29,30,32,31,33,35,34,36/E:(2,3)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s24;s25;s16s21;s26;s15s18s19s28;t1;s14s28;s15s27;d14;d15;d16;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;-3.4985,.8635,0;-5.2335,.8635,0;-3.4985,1.8687,0;-5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;-4.366,.366,0;-4.366,2.3764,0;0,2.0104,0;-4.366,3.3764,0;-1.5,4.8764,0;0,5.0104,0;-4.5,9.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;1.732,5.0104,0;0,3.0104,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-4.366,-1.634,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0659,.6129,0;-5.6662,.6129,0;-3.0648,2.1174,0;-5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,9.8764,0;-5,9.8764,0;-4.5,10.3764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;.5,4.0104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;

Duplicates CHEMBL110995_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.sdf

Formula	C₂₉H₃₇N₃O₄
MW	491.63
InChIKey	JSDNXNIANIQEHY-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.33558
PSA	108.29
MR	139.965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.52153
PM7_Total_Energy_ev	-5802.11178
PM7_Electronic_Energy_ev	-56807.1953
PM7_Dipole_Debye	3.44028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	530.24
PM7_COSMO_Volue_cubic_ang	658.94
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.444
PM7_Electronigativity_ev	5.444
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	3.5741842739990353
OPENEYE_Name	methyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CCCCCC)C(C(=O)NC(C(=O)OC)Cc2ccccc2)(C)C
Canonical_SMILES	CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N
InChI	1/C29H37N3O4/c1-5-6-7-11-14-25(32-26(33)23-17-15-22(20-30)16-18-23)29(2,3)28(35)31-24(27(34)36-4)19-21-12-9-8-10-13-21/h8-10,12-13,15-18,24-25H,5-7,11,14,19H2,1-4H3,(H,31,35)(H,32,33)/f/h31-32H
InChI_3D	1S/C29H37N3O4/c1-5-6-7-11-14-25(32-26(33)23-17-15-22(20-30)16-18-23)29(2,3)28(35)31-24(27(34)36-4)19-21-12-9-8-10-13-21/h8-10,12-13,15-18,24-25H,5-7,11,14,19H2,1-4H3,(H,31,35)(H,32,33)/t24-,25-/m0/s1
AuxInfo	1/1/N:17,18,19,20,22,23,24,2,3,4,25,9,10,26,5,6,7,8,21,1,13,11,12,27,28,14,16,15,29,30,32,31,33,35,34,36/E:(2,3)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s24;s25;s16s21;s26;s15s18s19s28;t1;s14s28;s15s27;d14;d15;d16;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;-3.4985,.8635,0;-5.2335,.8635,0;-3.4985,1.8687,0;-5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;-4.366,.366,0;-4.366,2.3764,0;0,2.0104,0;-4.366,3.3764,0;-1.5,4.8764,0;0,5.0104,0;-4.5,9.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;1.732,5.0104,0;0,3.0104,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-4.366,-1.634,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0659,.6129,0;-5.6662,.6129,0;-3.0648,2.1174,0;-5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,9.8764,0;-5,9.8764,0;-4.5,10.3764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;.5,4.0104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;
Duplicates	CHEMBL110995_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110995_s0.sdf