CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108135_s0 (8696)

Formula C₃₂H₃₇NO₄

MW 499.65

InChIKey KYCZSWSGXXCAIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 6.3812

PSA 63.68

MR 151.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.26947

PM7_Total_Energy_ev -5797.75622

PM7_Electronic_Energy_ev -60152.00361

PM7_Dipole_Debye 4.4635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 505.92

PM7_COSMO_Volue_cubic_ang 649.6

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.5601901359687775

OPENEYE_Name [(1~{R})-1-(2-naphthyl)-3-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCC(c2ccc3ccccc3c2)OC(=O)C4CCCCN4C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1ccc2c(c1)cccc2)CCc1ccccc1)(C)C

InChI 1/C32H37NO4/c1-4-32(2,3)29(34)30(35)33-21-11-10-16-27(33)31(36)37-28(20-17-23-12-6-5-7-13-23)26-19-18-24-14-8-9-15-25(24)22-26/h5-9,12-15,18-19,22,27-28H,4,10-11,16-17,20-21H2,1-3H3

InChI_3D 1S/C32H37NO4/c1-4-32(2,3)29(34)30(35)33-21-11-10-16-27(33)31(36)37-28(20-17-23-12-6-5-7-13-23)26-19-18-24-14-8-9-15-25(24)22-26/h5-9,12-15,18-19,22,27-28H,4,10-11,16-17,20-21H2,1-3H3/t27-,28+/m0/s1

AuxInfo 1/0/N:25,26,27,29,1,4,5,2,3,20,21,9,10,6,7,22,28,8,11,30,23,12,15,13,14,16,24,31,17,18,19,32,33,34,35,36,37/E:(2,3)(6,7)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;s17;;;s20;s20;s21;s19s22;;;;s15;s25;s28;s16s30;s17s26s27s29;s18s23s24;d17;d18;d19;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:5.0988,6.7172,0;9.2473,.0093,0;8.5992,-.7596,0;4.1574,6.3797,0;5.8655,6.0751,0;8.9046,.9493,0;7.6083,-.5885,0;7.578,2.0689,0;3.9809,5.3901,0;5.689,5.0855,0;6.5891,2.2471,0;6.2837,.5294,0;7.9191,1.1289,0;7.272,.3591,0;4.7458,4.738,0;5.9419,1.4773,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;5.1866,7.2094,0;9.7397,-.0779,0;8.7705,-1.2294,0;3.7755,6.7024,0;6.3354,6.2459,0;9.2269,1.3315,0;7.286,-.9708,0;7.9003,2.4512,0;3.5103,5.2214,0;6.0723,4.7645,0;6.4192,2.7174,0;5.9625,.1462,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;

Duplicates CHEMBL108135_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.sdf

Formula	C₃₂H₃₇NO₄
MW	499.65
InChIKey	KYCZSWSGXXCAIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	6.3812
PSA	63.68
MR	151.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.26947
PM7_Total_Energy_ev	-5797.75622
PM7_Electronic_Energy_ev	-60152.00361
PM7_Dipole_Debye	4.4635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	505.92
PM7_COSMO_Volue_cubic_ang	649.6
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.5601901359687775
OPENEYE_Name	[(1~{R})-1-(2-naphthyl)-3-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(c2ccc3ccccc3c2)OC(=O)C4CCCCN4C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1ccc2c(c1)cccc2)CCc1ccccc1)(C)C
InChI	1/C32H37NO4/c1-4-32(2,3)29(34)30(35)33-21-11-10-16-27(33)31(36)37-28(20-17-23-12-6-5-7-13-23)26-19-18-24-14-8-9-15-25(24)22-26/h5-9,12-15,18-19,22,27-28H,4,10-11,16-17,20-21H2,1-3H3
InChI_3D	1S/C32H37NO4/c1-4-32(2,3)29(34)30(35)33-21-11-10-16-27(33)31(36)37-28(20-17-23-12-6-5-7-13-23)26-19-18-24-14-8-9-15-25(24)22-26/h5-9,12-15,18-19,22,27-28H,4,10-11,16-17,20-21H2,1-3H3/t27-,28+/m0/s1
AuxInfo	1/0/N:25,26,27,29,1,4,5,2,3,20,21,9,10,6,7,22,28,8,11,30,23,12,15,13,14,16,24,31,17,18,19,32,33,34,35,36,37/E:(2,3)(6,7)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;s17;;;s20;s20;s21;s19s22;;;;s15;s25;s28;s16s30;s17s26s27s29;s18s23s24;d17;d18;d19;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:5.0988,6.7172,0;9.2473,.0093,0;8.5992,-.7596,0;4.1574,6.3797,0;5.8655,6.0751,0;8.9046,.9493,0;7.6083,-.5885,0;7.578,2.0689,0;3.9809,5.3901,0;5.689,5.0855,0;6.5891,2.2471,0;6.2837,.5294,0;7.9191,1.1289,0;7.272,.3591,0;4.7458,4.738,0;5.9419,1.4773,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;5.1866,7.2094,0;9.7397,-.0779,0;8.7705,-1.2294,0;3.7755,6.7024,0;6.3354,6.2459,0;9.2269,1.3315,0;7.286,-.9708,0;7.9003,2.4512,0;3.5103,5.2214,0;6.0723,4.7645,0;6.4192,2.7174,0;5.9625,.1462,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;
Duplicates	CHEMBL108135_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108135_s0.sdf