CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00961_s0_p0 (1128)

Formula C₁₅H₂₂N₂O

MW 246.35

InChIKey INWLQCZOYSRPNW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

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 2.83

logP 2.7371

PSA 32.34

MR 79.4187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.23244

PM7_Total_Energy_ev -2807.62781

PM7_Electronic_Energy_ev -20943.92324

PM7_Dipole_Debye 2.27402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 282.32

PM7_COSMO_Volue_cubic_ang 324.64

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.0051606979927006

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

SMILES c1cc(c(c(c1)C)NC(=O)C2CCCCN2C)C

Canonical_SMILES CN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

InChI 1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1

AuxInfo 1/1/N:13,14,15,8,9,1,2,3,10,11,4,5,12,6,7,17,16,18/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s11s12s15;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.87,.0044,0;

Duplicates DB00961_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.sdf

Formula	C₁₅H₂₂N₂O
MW	246.35
InChIKey	INWLQCZOYSRPNW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
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	2.83
logP	2.7371
PSA	32.34
MR	79.4187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.23244
PM7_Total_Energy_ev	-2807.62781
PM7_Electronic_Energy_ev	-20943.92324
PM7_Dipole_Debye	2.27402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	282.32
PM7_COSMO_Volue_cubic_ang	324.64
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.0051606979927006
OPENEYE_Name	(1~{S},2~{S})-~{N}-(2,6-dimethylphenyl)-1-methyl-piperidine-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C2CCCCN2C)C
Canonical_SMILES	CN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChI	1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
AuxInfo	1/1/N:13,14,15,8,9,1,2,3,10,11,4,5,12,6,7,17,16,18/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s11s12s15;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.87,.0044,0;
Duplicates	DB00961_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p0.sdf