CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110992_s0 (11908)

Formula C₂₈H₄₁NO₄

MW 455.64

InChIKey YNPANRJZMKOXEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

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 6.92

logP 5.9557

PSA 63.68

MR 136.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.81406

PM7_Total_Energy_ev -5361.59399

PM7_Electronic_Energy_ev -54336.54403

PM7_Dipole_Debye 4.60744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 473.27

PM7_COSMO_Volue_cubic_ang 602.63

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.2914666934189407

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

SMILES c1ccc(cc1)C(CCC2CCCCC2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1ccccc1)CCC1CCCCC1)(C)C

InChI 1/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h6,9-10,15-16,21,23-24H,4-5,7-8,11-14,17-20H2,1-3H3

InChI_3D 1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h6,9-10,15-16,21,23-24H,4-5,7-8,11-14,17-20H2,1-3H3/t23-,24+/m1/s1

AuxInfo 1/0/N:21,22,23,25,10,1,11,12,2,3,13,14,16,17,4,5,15,24,26,18,20,6,19,27,7,8,9,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s13;s11;s12;s14;s9s15;s16s17;;;;s20;s21;s24;s6s26;s7s22s23s25;s8s18s19;d7;d8;d9;s9s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.9419,1.4773,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;3.8723,7.2174,0;3.3698,6.3528,0;4.8723,7.2203,0;;-.8675,.4975,0;.8675,.4975,0;3.8724,5.4823,0;5.3749,6.3498,0;-.8675,1.5027,0;.8675,1.5027,0;4.8775,5.4764,0;-.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;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;3.9587,7.7099,0;3.4026,7.3889,0;2.9874,6.675,0;2.9865,6.0318,0;5.342,7.3918,0;4.7846,7.7126,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4022,5.3122,0;3.9573,4.9896,0;5.7592,6.0299,0;5.7573,6.6719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;5.3477,5.3063,0;-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 CHEMBL110992_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.sdf

Formula	C₂₈H₄₁NO₄
MW	455.64
InChIKey	YNPANRJZMKOXEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
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	6.92
logP	5.9557
PSA	63.68
MR	136.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.81406
PM7_Total_Energy_ev	-5361.59399
PM7_Electronic_Energy_ev	-54336.54403
PM7_Dipole_Debye	4.60744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	473.27
PM7_COSMO_Volue_cubic_ang	602.63
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.2914666934189407
OPENEYE_Name	[(1~{S})-3-cyclohexyl-1-phenyl-propyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(CCC2CCCCC2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1ccccc1)CCC1CCCCC1)(C)C
InChI	1/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h6,9-10,15-16,21,23-24H,4-5,7-8,11-14,17-20H2,1-3H3
InChI_3D	1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h6,9-10,15-16,21,23-24H,4-5,7-8,11-14,17-20H2,1-3H3/t23-,24+/m1/s1
AuxInfo	1/0/N:21,22,23,25,10,1,11,12,2,3,13,14,16,17,4,5,15,24,26,18,20,6,19,27,7,8,9,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s13;s11;s12;s14;s9s15;s16s17;;;;s20;s21;s24;s6s26;s7s22s23s25;s8s18s19;d7;d8;d9;s9s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.9419,1.4773,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;3.8723,7.2174,0;3.3698,6.3528,0;4.8723,7.2203,0;;-.8675,.4975,0;.8675,.4975,0;3.8724,5.4823,0;5.3749,6.3498,0;-.8675,1.5027,0;.8675,1.5027,0;4.8775,5.4764,0;-.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;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;3.9587,7.7099,0;3.4026,7.3889,0;2.9874,6.675,0;2.9865,6.0318,0;5.342,7.3918,0;4.7846,7.7126,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4022,5.3122,0;3.9573,4.9896,0;5.7592,6.0299,0;5.7573,6.6719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;5.3477,5.3063,0;-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	CHEMBL110992_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110992_s0.sdf