CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01473_p0 (1666)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey UVAZQQHAVMNMHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 2.99

logP 2.7446

PSA 29.54

MR 80.536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.71159

PM7_Total_Energy_ev -3052.79626

PM7_Electronic_Energy_ev -23595.3757

PM7_Dipole_Debye 2.52948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 293.2

PM7_COSMO_Volue_cubic_ang 343.89

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.015100408905043

OPENEYE_Name [(1~{S},3~{R},4~{R})-1,3-dimethyl-4-phenyl-4-piperidyl] propanoate

SMILES c1ccc(cc1)C2(CCN(CC2C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@@]1(CCN(C[C@H]1C)C)c1ccccc1

InChI 1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3

InChI_3D 1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

AuxInfo 1/0/N:14,13,15,16,1,2,3,4,5,8,9,10,11,6,7,12,17,18,19/E:(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s6s8s11;s11;;;s7s14;s9s10s15;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;0,3.0104,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;

Duplicates DB01473_p0;DB13160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	UVAZQQHAVMNMHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	2.99
logP	2.7446
PSA	29.54
MR	80.536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.71159
PM7_Total_Energy_ev	-3052.79626
PM7_Electronic_Energy_ev	-23595.3757
PM7_Dipole_Debye	2.52948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	293.2
PM7_COSMO_Volue_cubic_ang	343.89
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.015100408905043
OPENEYE_Name	[(1~{S},3~{R},4~{R})-1,3-dimethyl-4-phenyl-4-piperidyl] propanoate
SMILES	c1ccc(cc1)C2(CCN(CC2C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@]1(CCN(C[C@H]1C)C)c1ccccc1
InChI	1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
InChI_3D	1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1
AuxInfo	1/0/N:14,13,15,16,1,2,3,4,5,8,9,10,11,6,7,12,17,18,19/E:(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s6s8s11;s11;;;s7s14;s9s10s15;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;0,3.0104,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;
Duplicates	DB01473_p0;DB13160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p0.sdf