CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109950 (10730)

Formula C₃₅H₃₉NO₅

MW 553.7

InChIKey UCFZMPVYXOUWSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.37

logP 6.459

PSA 80.75

MR 163.997

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.65627

PM7_Total_Energy_ev -6488.38604

PM7_Electronic_Energy_ev -70986.80464

PM7_Dipole_Debye 2.90751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 531.92

PM7_COSMO_Volue_cubic_ang 714.5

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.760287352112676

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

SMILES c1ccc(cc1)C(=O)c2cccc(c2)C(CCc3ccccc3)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](c1cccc(c1)C(=O)c1ccccc1)CCc1ccccc1)(C)C

InChI 1/C35H39NO5/c1-4-35(2,3)32(38)33(39)36-23-12-11-20-29(36)34(40)41-30(22-21-25-14-7-5-8-15-25)27-18-13-19-28(24-27)31(37)26-16-9-6-10-17-26/h5-10,13-19,24,29-30H,4,11-12,20-23H2,1-3H3

InChI_3D 1S/C35H39NO5/c1-4-35(2,3)32(38)33(39)36-23-12-11-20-29(36)34(40)41-30(22-21-25-14-7-5-8-15-25)27-18-13-19-28(24-27)31(37)26-16-9-6-10-17-26/h5-10,13-19,24,29-30H,4,11-12,20-23H2,1-3H3/t29-,30+/m0/s1

AuxInfo 1/0/N:28,29,30,32,2,1,5,6,3,4,23,24,7,11,12,8,9,13,10,25,31,33,26,14,17,15,18,16,27,34,19,20,21,22,35,36,37,38,39,40,41/E:(2,3)(7,8)(9,10)(14,15)(16,17)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;s15s16;;s20;;;s23;s23;s24;s22s25;;;;s17;s28;s31;s18s33;s20s29s30s32;s21s26s27;d19;d20;d21;d22;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:11.3234,-1.2371,0;5.0988,6.7172,0;10.9846,-.2962,0;10.6824,-2.0047,0;4.1574,6.3797,0;5.8655,6.0751,0;7.5836,2.0657,0;9.9948,-.1211,0;9.6926,-1.8296,0;7.921,1.1243,0;3.9809,5.3901,0;5.689,5.0855,0;6.594,2.2422,0;6.2894,.5342,0;9.3438,-.887,0;7.279,.3577,0;4.7458,4.738,0;5.9419,1.4773,0;7.6205,-.5822,0;-.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;6.9773,-1.3479,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;11.8158,-1.3242,0;5.1866,7.2094,0;11.3068,.0862,0;10.8539,-2.4744,0;3.7755,6.7024,0;6.3354,6.2459,0;7.9063,2.4476,0;9.8254,.3493,0;9.3722,-2.2134,0;8.4133,1.0366,0;3.5103,5.2214,0;6.0723,4.7645,0;6.4253,2.7129,0;5.9684,.1508,0;.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 CHEMBL109950

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.sdf

Formula	C₃₅H₃₉NO₅
MW	553.7
InChIKey	UCFZMPVYXOUWSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.37
logP	6.459
PSA	80.75
MR	163.997
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.65627
PM7_Total_Energy_ev	-6488.38604
PM7_Electronic_Energy_ev	-70986.80464
PM7_Dipole_Debye	2.90751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	531.92
PM7_COSMO_Volue_cubic_ang	714.5
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.760287352112676
OPENEYE_Name	[(1~{R})-1-(3-benzoylphenyl)-3-phenyl-propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)C(CCc3ccccc3)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](c1cccc(c1)C(=O)c1ccccc1)CCc1ccccc1)(C)C
InChI	1/C35H39NO5/c1-4-35(2,3)32(38)33(39)36-23-12-11-20-29(36)34(40)41-30(22-21-25-14-7-5-8-15-25)27-18-13-19-28(24-27)31(37)26-16-9-6-10-17-26/h5-10,13-19,24,29-30H,4,11-12,20-23H2,1-3H3
InChI_3D	1S/C35H39NO5/c1-4-35(2,3)32(38)33(39)36-23-12-11-20-29(36)34(40)41-30(22-21-25-14-7-5-8-15-25)27-18-13-19-28(24-27)31(37)26-16-9-6-10-17-26/h5-10,13-19,24,29-30H,4,11-12,20-23H2,1-3H3/t29-,30+/m0/s1
AuxInfo	1/0/N:28,29,30,32,2,1,5,6,3,4,23,24,7,11,12,8,9,13,10,25,31,33,26,14,17,15,18,16,27,34,19,20,21,22,35,36,37,38,39,40,41/E:(2,3)(7,8)(9,10)(14,15)(16,17)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;s15s16;;s20;;;s23;s23;s24;s22s25;;;;s17;s28;s31;s18s33;s20s29s30s32;s21s26s27;d19;d20;d21;d22;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:11.3234,-1.2371,0;5.0988,6.7172,0;10.9846,-.2962,0;10.6824,-2.0047,0;4.1574,6.3797,0;5.8655,6.0751,0;7.5836,2.0657,0;9.9948,-.1211,0;9.6926,-1.8296,0;7.921,1.1243,0;3.9809,5.3901,0;5.689,5.0855,0;6.594,2.2422,0;6.2894,.5342,0;9.3438,-.887,0;7.279,.3577,0;4.7458,4.738,0;5.9419,1.4773,0;7.6205,-.5822,0;-.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;6.9773,-1.3479,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;3.2346,1.9602,0;11.8158,-1.3242,0;5.1866,7.2094,0;11.3068,.0862,0;10.8539,-2.4744,0;3.7755,6.7024,0;6.3354,6.2459,0;7.9063,2.4476,0;9.8254,.3493,0;9.3722,-2.2134,0;8.4133,1.0366,0;3.5103,5.2214,0;6.0723,4.7645,0;6.4253,2.7129,0;5.9684,.1508,0;.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	CHEMBL109950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109950.sdf