CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01478_p7 (1675)

Formula C₁₅H₂₂NO₂

MW 248.34

InChIKey BCQMRZRAWHNSBF-IZKREXCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.7128

PSA 30.74

MR 76.6917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.28621

PM7_Total_Energy_ev -2910.12675

PM7_Electronic_Energy_ev -21691.89362

PM7_Dipole_Debye 13.24673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.52

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 284.21

PM7_COSMO_Volue_cubic_ang 323.85

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 12.52

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -8.1805

PM7_Electronigativity_ev 8.1805

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 7.710632590160157

OPENEYE_Name (1-methyl-4-phenyl-piperidin-1-ium-4-yl) propanoate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@@]1(CC[N@H+](CC1)C)c1ccccc1

InChI 1/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1/fC15H22NO2/h16H/q+1

InChI_3D 1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,8,9,10,11,6,7,12,16,17,18/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s8s9;;;s7s13;s10s11s14;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;-1.1275,3.3488,0;-2.7506,-1.9356,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;1.3597,1.4149,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;

Duplicates DB01478_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.sdf

Formula	C₁₅H₂₂NO₂
MW	248.34
InChIKey	BCQMRZRAWHNSBF-IZKREXCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.7128
PSA	30.74
MR	76.6917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.28621
PM7_Total_Energy_ev	-2910.12675
PM7_Electronic_Energy_ev	-21691.89362
PM7_Dipole_Debye	13.24673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.52
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	284.21
PM7_COSMO_Volue_cubic_ang	323.85
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	12.52
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-8.1805
PM7_Electronigativity_ev	8.1805
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	7.710632590160157
OPENEYE_Name	(1-methyl-4-phenyl-piperidin-1-ium-4-yl) propanoate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@]1(CC[N@H+](CC1)C)c1ccccc1
InChI	1/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1/fC15H22NO2/h16H/q+1
InChI_3D	1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,8,9,10,11,6,7,12,16,17,18/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s8s9;;;s7s13;s10s11s14;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;-1.1275,3.3488,0;-2.7506,-1.9356,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;1.3597,1.4149,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;
Duplicates	DB01478_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01478_p7.sdf