CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00342_s0_p0 (323)

Formula C₃₂H₄₁NO₂

MW 471.68

InChIKey GUGOEEXESWIERI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.3837

PSA 43.7

MR 149.819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.07645

PM7_Total_Energy_ev -5260.723

PM7_Electronic_Energy_ev -53314.79514

PM7_Dipole_Debye 4.01519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 513.47

PM7_COSMO_Volue_cubic_ang 631.69

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.1570516151685393

OPENEYE_Name (1~{S})-1-(4-~{tert}-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-ol

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

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

InChI 1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

InChI_3D 1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,19,20,29,21,22,15,18,16,17,23,30,32,31,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(27,28)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;;;;s27;s27;s15s28;s16s17s23;s18s24s25s26;s21s22s29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/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;2.2475,6.8779,0;2.2475,5.1429,0;3.2527,6.8779,0;3.2527,5.1429,0;1.75,6.0104,0;-.2181,-2.4652,0;2.2472,-2.6833,0;3.7604,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.5104,7.0104,0;5.5104,5.0104,0;6.5104,6.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.1236,-1.3417,0;5.5104,6.0104,0;0,2.0104,0;-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;1.9969,7.3105,0;1.9969,4.7102,0;3.5014,7.3116,0;3.5014,4.7092,0;-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;5.0104,7.0104,0;6.0104,7.0104,0;5.5104,7.5104,0;6.0104,5.0104,0;5.0104,5.0104,0;5.5104,4.5104,0;6.5104,6.5104,0;6.5104,5.5104,0;7.0104,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;0,6.5104,0;-1.25,6.4434,0;2.3599,-.8711,0;

Duplicates DB00342_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.sdf

Formula	C₃₂H₄₁NO₂
MW	471.68
InChIKey	GUGOEEXESWIERI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.3837
PSA	43.7
MR	149.819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.07645
PM7_Total_Energy_ev	-5260.723
PM7_Electronic_Energy_ev	-53314.79514
PM7_Dipole_Debye	4.01519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	513.47
PM7_COSMO_Volue_cubic_ang	631.69
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.1570516151685393
OPENEYE_Name	(1~{S})-1-(4-~{tert}-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CCN(CC3)CCCC(c4ccc(cc4)C(C)(C)C)O)O
Canonical_SMILES	O[C@H](c1ccc(cc1)C(C)(C)C)CCCN1CC[C@H](CC1)C(c1ccccc1)(c1ccccc1)O
InChI	1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
InChI_3D	1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,19,20,29,21,22,15,18,16,17,23,30,32,31,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(27,28)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;;;;s27;s27;s15s28;s16s17s23;s18s24s25s26;s21s22s29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/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;2.2475,6.8779,0;2.2475,5.1429,0;3.2527,6.8779,0;3.2527,5.1429,0;1.75,6.0104,0;-.2181,-2.4652,0;2.2472,-2.6833,0;3.7604,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.5104,7.0104,0;5.5104,5.0104,0;6.5104,6.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;1.1236,-1.3417,0;5.5104,6.0104,0;0,2.0104,0;-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;1.9969,7.3105,0;1.9969,4.7102,0;3.5014,7.3116,0;3.5014,4.7092,0;-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;5.0104,7.0104,0;6.0104,7.0104,0;5.5104,7.5104,0;6.0104,5.0104,0;5.0104,5.0104,0;5.5104,4.5104,0;6.5104,6.5104,0;6.5104,5.5104,0;7.0104,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;0,6.5104,0;-1.25,6.4434,0;2.3599,-.8711,0;
Duplicates	DB00342_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p0.sdf