CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192413_p0 (106031)

Formula C₃₂H₃₇NO₄

MW 499.65

InChIKey XGHOVGYJHWQGCC-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.2202

PSA 66.84

MR 150.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.82755

PM7_Total_Energy_ev -5797.07533

PM7_Electronic_Energy_ev -55909.55251

PM7_Dipole_Debye 1.89069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 530.07

PM7_COSMO_Volue_cubic_ang 642.66

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.546493629012497

OPENEYE_Name 2-[4-[4-(4-benzhydryloxy-1-piperidyl)butanoyl]phenyl]-2-methyl-propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C

InChI 1/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,35,36,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)(35,36)/F:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,36,35,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;;s21;s22;s21s22;;;s19;s28;s29;s16s17;s18s20s26s27;s23s24s30;d19;d20;s20;s25s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;1.7306,6.0079,0;.8631,7.5104,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.6012,6.5105,0;1.7336,8.013,0;.866,6.5104,0;2.8892,-3.45,0;.424,-3.2319,0;2.6071,7.5156,0;0,6.0104,0;4.9887,8.8906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.6226,7.5246,0;3.6226,9.2566,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;1.7656,-2.1083,0;4.1226,8.3906,0;0,2.0104,0;-.866,6.5104,0;4.9886,9.8906,0;5.8547,8.3906,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;1.7299,5.5079,0;.4297,7.7598,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;3.0334,6.2592,0;1.7322,8.513,0;-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;1.3597,1.4149,0;-.321,-.3833,0;4.1896,7.2746,0;4.8726,7.0916,0;5.0556,7.7746,0;4.0556,9.5066,0;3.1896,9.0066,0;3.3726,9.6896,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.149,-1.7873,0;6.2877,8.6406,0;

Duplicates ChEBI192413_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.sdf

Formula	C₃₂H₃₇NO₄
MW	499.65
InChIKey	XGHOVGYJHWQGCC-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.2202
PSA	66.84
MR	150.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.82755
PM7_Total_Energy_ev	-5797.07533
PM7_Electronic_Energy_ev	-55909.55251
PM7_Dipole_Debye	1.89069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	530.07
PM7_COSMO_Volue_cubic_ang	642.66
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.546493629012497
OPENEYE_Name	2-[4-[4-(4-benzhydryloxy-1-piperidyl)butanoyl]phenyl]-2-methyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,35,36,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)(35,36)/F:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,36,35,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;;s21;s22;s21s22;;;s19;s28;s29;s16s17;s18s20s26s27;s23s24s30;d19;d20;s20;s25s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;1.7306,6.0079,0;.8631,7.5104,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.6012,6.5105,0;1.7336,8.013,0;.866,6.5104,0;2.8892,-3.45,0;.424,-3.2319,0;2.6071,7.5156,0;0,6.0104,0;4.9887,8.8906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.6226,7.5246,0;3.6226,9.2566,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;1.7656,-2.1083,0;4.1226,8.3906,0;0,2.0104,0;-.866,6.5104,0;4.9886,9.8906,0;5.8547,8.3906,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;1.7299,5.5079,0;.4297,7.7598,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;3.0334,6.2592,0;1.7322,8.513,0;-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;1.3597,1.4149,0;-.321,-.3833,0;4.1896,7.2746,0;4.8726,7.0916,0;5.0556,7.7746,0;4.0556,9.5066,0;3.1896,9.0066,0;3.3726,9.6896,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.149,-1.7873,0;6.2877,8.6406,0;
Duplicates	ChEBI192413_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p0.sdf