CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00950_s0_p0 (1113)

Formula C₃₂H₃₉NO₄

MW 501.66

InChIKey RWTNPBWLLIMQHL-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 5.4484

PSA 81

MR 151.59

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.58593

PM7_Total_Energy_ev -5824.50005

PM7_Electronic_Energy_ev -62747.53598

PM7_Dipole_Debye 2.73412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 472.11

PM7_COSMO_Volue_cubic_ang 648.24

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.1415861905887916

OPENEYE_Name 2-[4-[(1~{S})-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C3CCN(CC3)CCCC(c4ccc(cc4)C(C(=O)O)(C)C)O)O

Canonical_SMILES OC(=O)C(c1ccc(cc1)[C@H](CCCN1CC[C@H](CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C

InChI 1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,20,21,29,22,23,15,18,16,17,24,30,19,32,31,33,36,34,35,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)(35,36)/F:25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,20,21,29,22,23,15,18,16,17,24,30,19,32,31,33,36,35,34,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;s20;s21;s20s21;;;;s27;s27;s15s28;s16s17s24;s18s19s25s26;s22s23s29;d19;s19;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;/rC:-1.7594,-3.756,0;3.5379,-4.2246,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.8836,-3.2862,0;2.5534,-4.4002,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;3.2382,-2.5156,0;1.908,-3.6295,0;.8675,7.5079,0;-.8675,7.5079,0;.8675,8.5131,0;-.8675,8.5131,0;0,7.0104,0;-.2181,-2.4652,0;2.2472,-2.6833,0;0,9.0208,0;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,10.0208,0;-1,10.0208,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.1236,-1.3417,0;0,10.0208,0;0,2.0104,0;-.866,11.5208,0;.866,11.5208,0;-1,6.0104,0;1.8902,-.6996,0;-2.1427,-4.077,0;3.859,-4.608,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;4.3762,-3.2006,0;2.3826,-4.8701,0;.4188,-3.6291,0;-1.2521,-1.6339,0;3.4111,-2.0464,0;1.4158,-3.7173,0;1.3001,7.2573,0;-1.3002,7.2573,0;1.3012,8.7618,0;-1.3012,8.7618,0;-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;1,9.5208,0;1,10.5208,0;1.5,10.0208,0;-1,10.5208,0;-1,9.5208,0;-1.5,10.0208,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;.866,12.0208,0;-1.25,5.5774,0;2.3599,-.8711,0;

Duplicates DB00950_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.sdf

Formula	C₃₂H₃₉NO₄
MW	501.66
InChIKey	RWTNPBWLLIMQHL-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	5.4484
PSA	81
MR	151.59
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.58593
PM7_Total_Energy_ev	-5824.50005
PM7_Electronic_Energy_ev	-62747.53598
PM7_Dipole_Debye	2.73412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	472.11
PM7_COSMO_Volue_cubic_ang	648.24
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.1415861905887916
OPENEYE_Name	2-[4-[(1~{S})-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CCN(CC3)CCCC(c4ccc(cc4)C(C(=O)O)(C)C)O)O
Canonical_SMILES	OC(=O)C(c1ccc(cc1)[C@H](CCCN1CC[C@H](CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C
InChI	1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,20,21,29,22,23,15,18,16,17,24,30,19,32,31,33,36,34,35,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)(35,36)/F:25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,20,21,29,22,23,15,18,16,17,24,30,19,32,31,33,36,35,34,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;s20;s21;s20s21;;;;s27;s27;s15s28;s16s17s24;s18s19s25s26;s22s23s29;d19;s19;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;/rC:-1.7594,-3.756,0;3.5379,-4.2246,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.8836,-3.2862,0;2.5534,-4.4002,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;3.2382,-2.5156,0;1.908,-3.6295,0;.8675,7.5079,0;-.8675,7.5079,0;.8675,8.5131,0;-.8675,8.5131,0;0,7.0104,0;-.2181,-2.4652,0;2.2472,-2.6833,0;0,9.0208,0;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,10.0208,0;-1,10.0208,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.1236,-1.3417,0;0,10.0208,0;0,2.0104,0;-.866,11.5208,0;.866,11.5208,0;-1,6.0104,0;1.8902,-.6996,0;-2.1427,-4.077,0;3.859,-4.608,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;4.3762,-3.2006,0;2.3826,-4.8701,0;.4188,-3.6291,0;-1.2521,-1.6339,0;3.4111,-2.0464,0;1.4158,-3.7173,0;1.3001,7.2573,0;-1.3002,7.2573,0;1.3012,8.7618,0;-1.3012,8.7618,0;-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;1,9.5208,0;1,10.5208,0;1.5,10.0208,0;-1,10.5208,0;-1,9.5208,0;-1.5,10.0208,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;.866,12.0208,0;-1.25,5.5774,0;2.3599,-.8711,0;
Duplicates	DB00950_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p0.sdf