CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00961_s0_p7 (1129)

Formula C₁₅H₂₃N₂O

MW 247.36

InChIKey INWLQCZOYSRPNW-XDSQAVBCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9513

PSA 33.54

MR 80.3814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.58833

PM7_Total_Energy_ev -2814.79765

PM7_Electronic_Energy_ev -21290.23457

PM7_Dipole_Debye 12.54114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 283.16

PM7_COSMO_Volue_cubic_ang 329.03

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.696

PM7_Electronigativity_ev 7.696

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 7.608994861253854

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

SMILES c1cc(c(c(c1)C)NC(=O)C2CCCC[NH+]2C)C

Canonical_SMILES C[N@H+]1CCCC[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)/p+1/fC15H23N2O/h16-17H/q+1

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)/p+1/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:41cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.87,.0044,0;.3221,2.3928,0;

Duplicates DB00961_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.sdf

Formula	C₁₅H₂₃N₂O
MW	247.36
InChIKey	INWLQCZOYSRPNW-XDSQAVBCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9513
PSA	33.54
MR	80.3814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.58833
PM7_Total_Energy_ev	-2814.79765
PM7_Electronic_Energy_ev	-21290.23457
PM7_Dipole_Debye	12.54114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	283.16
PM7_COSMO_Volue_cubic_ang	329.03
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.696
PM7_Electronigativity_ev	7.696
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	7.608994861253854
OPENEYE_Name	(1~{S},2~{S})-~{N}-(2,6-dimethylphenyl)-1-methyl-piperidin-1-ium-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C2CCCC[NH+]2C)C
Canonical_SMILES	C[N@H+]1CCCC[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)/p+1/fC15H23N2O/h16-17H/q+1
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)/p+1/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:41cCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.87,.0044,0;.3221,2.3928,0;
Duplicates	DB00961_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00961_s0_p7.sdf