CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00376_s0_p0 (364)

Formula C₂₀H₃₁NO

MW 301.47

InChIKey HWHLPVGTWGOCJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.2684

PSA 23.47

MR 97.5268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.8868

PM7_Total_Energy_ev -3357.14032

PM7_Electronic_Energy_ev -28853.08568

PM7_Dipole_Debye 1.6487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 346.46

PM7_COSMO_Volue_cubic_ang 407.59

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.029571866056096

OPENEYE_Name (1~{R})-1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol

SMILES c1ccc(cc1)C(C2CCCCC2)(CCN3CCCCC3)O

Canonical_SMILES O[C@@](c1ccccc1)(C1CCCCC1)CCN1CCCCC1

InChI 1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

InChI_3D 1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/t20-/m0/s1

AuxInfo 1/0/N:1,7,10,2,3,8,9,11,12,4,5,13,14,18,15,16,19,6,17,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s13s14;;s18;s6s17s18;s15s16s19;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s22;/rC:3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;2.2577,4.1429,0;2.2577,5.8779,0;1.75,5.0104,0;-3.2875,6.3057,0;-2.3481,6.6486,0;-3.466,5.3217,0;;-.8675,.4975,0;.8675,.4975,0;-1.5794,6.001,0;-2.6972,4.6741,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;2.009,3.7092,0;2.009,6.3116,0;-3.7875,6.3072,0;-3.3738,6.7982,0;-2.5981,7.0816,0;-1.9648,6.9696,0;-3.7172,4.8894,0;-3.9351,5.4945,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3294,6.434,0;-1.1092,5.8309,0;-2.4498,4.2396,0;-3.0815,4.3542,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6651,4.5177,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.433,6.2604,0;

Duplicates DB00376_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.sdf

Formula	C₂₀H₃₁NO
MW	301.47
InChIKey	HWHLPVGTWGOCJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.2684
PSA	23.47
MR	97.5268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.8868
PM7_Total_Energy_ev	-3357.14032
PM7_Electronic_Energy_ev	-28853.08568
PM7_Dipole_Debye	1.6487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	346.46
PM7_COSMO_Volue_cubic_ang	407.59
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.029571866056096
OPENEYE_Name	(1~{R})-1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCCC2)(CCN3CCCCC3)O
Canonical_SMILES	O[C@@](c1ccccc1)(C1CCCCC1)CCN1CCCCC1
InChI	1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
InChI_3D	1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/t20-/m0/s1
AuxInfo	1/0/N:1,7,10,2,3,8,9,11,12,4,5,13,14,18,15,16,19,6,17,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s13s14;;s18;s6s17s18;s15s16s19;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s22;/rC:3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;2.2577,4.1429,0;2.2577,5.8779,0;1.75,5.0104,0;-3.2875,6.3057,0;-2.3481,6.6486,0;-3.466,5.3217,0;;-.8675,.4975,0;.8675,.4975,0;-1.5794,6.001,0;-2.6972,4.6741,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;2.009,3.7092,0;2.009,6.3116,0;-3.7875,6.3072,0;-3.3738,6.7982,0;-2.5981,7.0816,0;-1.9648,6.9696,0;-3.7172,4.8894,0;-3.9351,5.4945,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3294,6.434,0;-1.1092,5.8309,0;-2.4498,4.2396,0;-3.0815,4.3542,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6651,4.5177,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.433,6.2604,0;
Duplicates	DB00376_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p0.sdf