CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00454_p7 (470)

Formula C₁₅H₂₂NO₂

MW 248.34

InChIKey XADCESSVHJOZHK-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 3

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 2.73

logP 2.3652

PSA 30.74

MR 76.6917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.40175

PM7_Total_Energy_ev -2909.99336

PM7_Electronic_Energy_ev -21666.16897

PM7_Dipole_Debye 11.79581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.366

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 281.68

PM7_COSMO_Volue_cubic_ang 326.1

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 12.366

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -8.0565

PM7_Electronigativity_ev 8.0565

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 7.530710320222764

OPENEYE_Name ethyl 1-methyl-4-phenyl-piperidin-1-ium-4-carboxylate

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

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

InChI 1/C15H21NO2/c1-3-18-14(17)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/c1-3-18-14(17)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;s6s7s8s9;;;s13;s10s11s14;d7;s7s15;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;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.3221,2.3928,0;

Duplicates DB00454_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.sdf

Formula	C₁₅H₂₂NO₂
MW	248.34
InChIKey	XADCESSVHJOZHK-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	3
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	2.73
logP	2.3652
PSA	30.74
MR	76.6917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.40175
PM7_Total_Energy_ev	-2909.99336
PM7_Electronic_Energy_ev	-21666.16897
PM7_Dipole_Debye	11.79581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.366
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	281.68
PM7_COSMO_Volue_cubic_ang	326.1
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	12.366
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-8.0565
PM7_Electronigativity_ev	8.0565
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	7.530710320222764
OPENEYE_Name	ethyl 1-methyl-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CC[N@@H+](CC1)C)c1ccccc1
InChI	1/C15H21NO2/c1-3-18-14(17)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/c1-3-18-14(17)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;s6s7s8s9;;;s13;s10s11s14;d7;s7s15;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;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.3221,2.3928,0;
Duplicates	DB00454_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p7.sdf