CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00454_p0 (469)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey XADCESSVHJOZHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.151

PSA 29.54

MR 75.729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.80211

PM7_Total_Energy_ev -2902.71175

PM7_Electronic_Energy_ev -21281.24406

PM7_Dipole_Debye 1.9475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 283.05

PM7_COSMO_Volue_cubic_ang 322.03

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.2695

PM7_Electronigativity_ev 4.2695

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.077336780626781

OPENEYE_Name ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)C)C(=O)OCC

Canonical_SMILES CCOC(=O)C1(CCN(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

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

AuxInfo 1/0/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)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;

Duplicates DB00454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	XADCESSVHJOZHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.151
PSA	29.54
MR	75.729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.80211
PM7_Total_Energy_ev	-2902.71175
PM7_Electronic_Energy_ev	-21281.24406
PM7_Dipole_Debye	1.9475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	283.05
PM7_COSMO_Volue_cubic_ang	322.03
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.2695
PM7_Electronigativity_ev	4.2695
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.077336780626781
OPENEYE_Name	ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1(CCN(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
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
AuxInfo	1/0/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)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;
Duplicates	DB00454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00454_p0.sdf