CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00297_s0_p0 (261)

Formula C₁₈H₂₈N₂O

MW 288.43

InChIKey LEBVLXFERQHONN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.9074

PSA 32.34

MR 93.8397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.06999

PM7_Total_Energy_ev -3257.55079

PM7_Electronic_Energy_ev -26977.04413

PM7_Dipole_Debye 3.78077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev 0.243

PM7_COSMO_Area_square_ang 327.16

PM7_COSMO_Volue_cubic_ang 392.14

PM7_Electron_Affinity_ev -0.243

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 1.9544884457377611

OPENEYE_Name (1~{R},2~{R})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide

SMILES c1cc(c(c(c1)C)NC(=O)C2CCCCN2CCCC)C

Canonical_SMILES CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C

InChI 1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1

AuxInfo 1/1/N:15,13,14,16,17,8,9,1,2,3,10,18,11,4,5,12,6,7,20,19,21/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s17;s11s12s18;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:5.8941,-.2735,0;5.252,-1.0402,0;5.5567,.6679,0;4.2624,-.8637,0;4.5671,.8444,0;3.9149,.0795,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6204,-1.6304,0;4.2297,1.7857,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.1921,.3868,0;2.4963,2.0919,0;6.3863,-.3613,0;5.4228,-1.5101,0;5.8794,1.0498,0;.321,-.3833,0;-.321,-.3833,0;-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;3.2371,-1.3093,0;4.0037,-1.9514,0;3.2994,-2.0137,0;3.759,1.617,0;4.7004,1.9544,0;4.061,2.2564,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.87,.0044,0;

Duplicates DB00297_s0_p0;DB01002_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.sdf

Formula	C₁₈H₂₈N₂O
MW	288.43
InChIKey	LEBVLXFERQHONN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.9074
PSA	32.34
MR	93.8397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.06999
PM7_Total_Energy_ev	-3257.55079
PM7_Electronic_Energy_ev	-26977.04413
PM7_Dipole_Debye	3.78077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	0.243
PM7_COSMO_Area_square_ang	327.16
PM7_COSMO_Volue_cubic_ang	392.14
PM7_Electron_Affinity_ev	-0.243
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	1.9544884457377611
OPENEYE_Name	(1~{R},2~{R})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C2CCCCN2CCCC)C
Canonical_SMILES	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
InChI	1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1
AuxInfo	1/1/N:15,13,14,16,17,8,9,1,2,3,10,18,11,4,5,12,6,7,20,19,21/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s17;s11s12s18;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:5.8941,-.2735,0;5.252,-1.0402,0;5.5567,.6679,0;4.2624,-.8637,0;4.5671,.8444,0;3.9149,.0795,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6204,-1.6304,0;4.2297,1.7857,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.1921,.3868,0;2.4963,2.0919,0;6.3863,-.3613,0;5.4228,-1.5101,0;5.8794,1.0498,0;.321,-.3833,0;-.321,-.3833,0;-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;3.2371,-1.3093,0;4.0037,-1.9514,0;3.2994,-2.0137,0;3.759,1.617,0;4.7004,1.9544,0;4.061,2.2564,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.87,.0044,0;
Duplicates	DB00297_s0_p0;DB01002_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00297_s0_p0.sdf