CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00296_p0 (259)

Formula C₁₇H₂₆N₂O

MW 274.41

InChIKey ZKMNUMMKYBVTFN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

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 3.72

logP 3.5173

PSA 32.34

MR 89.0327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.31456

PM7_Total_Energy_ev -3107.26181

PM7_Electronic_Energy_ev -24589.6461

PM7_Dipole_Debye 4.68073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 321.62

PM7_COSMO_Volue_cubic_ang 370.04

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.219

PM7_Electronigativity_ev 4.219

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.014937853746887

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

SMILES c1cc(c(c(c1)C)NC(=O)C2CCCCN2CCC)C

Canonical_SMILES CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

InChI 1/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

AuxInfo 1/1/N:15,13,14,16,8,9,1,2,3,10,17,11,4,5,12,6,7,19,18,20/E:(2,3)(8,9)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s11s12s17;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;s19;/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;0,5.0104,0;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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.87,.0044,0;

Duplicates DB00296_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.sdf

Formula	C₁₇H₂₆N₂O
MW	274.41
InChIKey	ZKMNUMMKYBVTFN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
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	3.72
logP	3.5173
PSA	32.34
MR	89.0327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.31456
PM7_Total_Energy_ev	-3107.26181
PM7_Electronic_Energy_ev	-24589.6461
PM7_Dipole_Debye	4.68073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	321.62
PM7_COSMO_Volue_cubic_ang	370.04
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.219
PM7_Electronigativity_ev	4.219
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.014937853746887
OPENEYE_Name	(1~{R},2~{S})-~{N}-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C2CCCCN2CCC)C
Canonical_SMILES	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChI	1/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
AuxInfo	1/1/N:15,13,14,16,8,9,1,2,3,10,17,11,4,5,12,6,7,19,18,20/E:(2,3)(8,9)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s11s12s17;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;s19;/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;0,5.0104,0;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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1.87,.0044,0;
Duplicates	DB00296_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00296_p0.sdf