CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00950_s0_p7 (1114)

Formula C₃₂H₃₉NO₄

MW 501.66

InChIKey RWTNPBWLLIMQHL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 4

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 6.25

logP 5.6626

PSA 82.2

MR 152.553

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.38854

PM7_Total_Energy_ev -5823.02306

PM7_Electronic_Energy_ev -62557.6121

PM7_Dipole_Debye 11.31353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.649

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 475.67

PM7_COSMO_Volue_cubic_ang 640.04

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 7.649

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.0175

PM7_Electronigativity_ev 4.0175

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 2.222264387993942

OPENEYE_Name 2-[4-[(1~{S})-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methyl-propanoate

SMILES c1ccc(cc1)C(c2ccccc2)(C3CC[NH+](CC3)CCCC(c4ccc(cc4)C(C(=O)[O-])(C)C)O)O

Canonical_SMILES OC(=O)C(c1ccc(cc1)[C@H](CCC[N@@H+]1CC[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/h33H

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)/p+1/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:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s33;/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;-5.3382,4.8585,0;-4.2203,3.5316,0;-6.1069,4.2109,0;-4.9891,2.884,0;-4.3988,4.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.9363,3.2203,0;-7.4658,1.9317,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.3453,3.3408,0;-6.0568,1.8112,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.1236,-1.3417,0;-6.701,2.576,0;0,2.0104,0;-7.2902,.9472,0;-8.4062,2.2719,0;-2.2956,6.2874,0;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;-5.4252,5.3509,0;-3.7499,3.3622,0;-6.5766,4.3823,0;-4.8998,2.392,0;-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;-6.9629,3.6629,0;-7.7277,3.0186,0;-7.6675,3.7232,0;-6.4391,1.4891,0;-5.7346,1.4288,0;-5.6744,2.1334,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-2.3834,6.7796,0;2.3599,-.8711,0;.3221,2.3928,0;

Duplicates DB00950_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.sdf

Formula	C₃₂H₃₉NO₄
MW	501.66
InChIKey	RWTNPBWLLIMQHL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	4
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	6.25
logP	5.6626
PSA	82.2
MR	152.553
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.38854
PM7_Total_Energy_ev	-5823.02306
PM7_Electronic_Energy_ev	-62557.6121
PM7_Dipole_Debye	11.31353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.649
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	475.67
PM7_COSMO_Volue_cubic_ang	640.04
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	7.649
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.0175
PM7_Electronigativity_ev	4.0175
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	2.222264387993942
OPENEYE_Name	2-[4-[(1~{S})-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methyl-propanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CC[NH+](CC3)CCCC(c4ccc(cc4)C(C(=O)[O-])(C)C)O)O
Canonical_SMILES	OC(=O)C(c1ccc(cc1)[C@H](CCC[N@@H+]1CC[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/h33H
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)/p+1/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:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s33;/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;-5.3382,4.8585,0;-4.2203,3.5316,0;-6.1069,4.2109,0;-4.9891,2.884,0;-4.3988,4.5156,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.9363,3.2203,0;-7.4658,1.9317,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.3453,3.3408,0;-6.0568,1.8112,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;1.1236,-1.3417,0;-6.701,2.576,0;0,2.0104,0;-7.2902,.9472,0;-8.4062,2.2719,0;-2.2956,6.2874,0;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;-5.4252,5.3509,0;-3.7499,3.3622,0;-6.5766,4.3823,0;-4.8998,2.392,0;-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;-6.9629,3.6629,0;-7.7277,3.0186,0;-7.6675,3.7232,0;-6.4391,1.4891,0;-5.7346,1.4288,0;-5.6744,2.1334,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3825,6.0255,0;-2.3834,6.7796,0;2.3599,-.8711,0;.3221,2.3928,0;
Duplicates	DB00950_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00950_s0_p7.sdf