CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111705_s0 (12781)

Formula C₃₁H₄₁N₃O₄

MW 519.68

InChIKey YELJXTHRNWGABT-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 17

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 2

XLogP3 0

XLogP 6.9

logP 6.11418

PSA 108.29

MR 149.579

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.31923

PM7_Total_Energy_ev -6102.29362

PM7_Electronic_Energy_ev -63759.70142

PM7_Dipole_Debye 1.13527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 542.35

PM7_COSMO_Volue_cubic_ang 699.85

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.473

PM7_Electronigativity_ev 5.473

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.6609299682229284

OPENEYE_Name isopropyl (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(C)C)Cc2ccccc2)(C)C

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

InChI 1/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/f/h33-34H

InChI_3D 1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,23,24,25,2,3,4,26,9,10,27,5,6,7,8,22,1,30,13,11,12,28,29,14,16,15,31,32,34,33,35,37,36,38/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;;s13;s17;s23;s24;s25;s26;s16s22;s27;s18s19;s15s20s21s29;t1;s14s29;s15s28;d14;d15;d16;s16s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/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;1,4.0104,0;-4.5,9.8764,0;2.5,5.8764,0;2.5,3.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;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;-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;1.5,3.1444,0;1.5,4.8764,0;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;-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;.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;0,4.5104,0;-3.5,5.3764,0;3,4.8764,0;-3.067,3.6264,0;-1.25,3.5774,0;

Duplicates CHEMBL111705_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.sdf

Formula	C₃₁H₄₁N₃O₄
MW	519.68
InChIKey	YELJXTHRNWGABT-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	17
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	2
XLogP3	0
XLogP	6.9
logP	6.11418
PSA	108.29
MR	149.579
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.31923
PM7_Total_Energy_ev	-6102.29362
PM7_Electronic_Energy_ev	-63759.70142
PM7_Dipole_Debye	1.13527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	542.35
PM7_COSMO_Volue_cubic_ang	699.85
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.473
PM7_Electronigativity_ev	5.473
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.6609299682229284
OPENEYE_Name	isopropyl (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(C)C)Cc2ccccc2)(C)C
Canonical_SMILES	CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OC(C)C)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N
InChI	1/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/f/h33-34H
InChI_3D	1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,23,24,25,2,3,4,26,9,10,27,5,6,7,8,22,1,30,13,11,12,28,29,14,16,15,31,32,34,33,35,37,36,38/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;;s13;s17;s23;s24;s25;s26;s16s22;s27;s18s19;s15s20s21s29;t1;s14s29;s15s28;d14;d15;d16;s16s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/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;1,4.0104,0;-4.5,9.8764,0;2.5,5.8764,0;2.5,3.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;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;-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;1.5,3.1444,0;1.5,4.8764,0;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;-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;.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;0,4.5104,0;-3.5,5.3764,0;3,4.8764,0;-3.067,3.6264,0;-1.25,3.5774,0;
Duplicates	CHEMBL111705_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111705_s0.sdf