CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01499_p0 (1697)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey ODEGQXRCQDVXSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

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 3.48

logP 3.1347

PSA 29.54

MR 85.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.03666

PM7_Total_Energy_ev -3202.6116

PM7_Electronic_Energy_ev -25660.4558

PM7_Dipole_Debye 1.65314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 310.36

PM7_COSMO_Volue_cubic_ang 364.86

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.041945568181818

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

SMILES c1ccc(cc1)C2(CCN(CC2CC)C)OC(=O)CC

Canonical_SMILES CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1

InChI 1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3

InChI_3D 1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1

AuxInfo 1/0/N:14,13,15,17,16,1,2,3,4,5,8,9,10,11,6,7,12,18,19,20/E:(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s6s8s11;;;;s7s13;s11s14;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;s17;s17;/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;;-3.3926,-2.7023,0;2.8375,.8429,0;0,3.0104,0;-2.7506,-1.9356,0;1.8525,.6702,0;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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;1.7661,1.1627,0;1.9388,.1777,0;

Duplicates DB01499_p0;DB01552_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	ODEGQXRCQDVXSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
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	3.48
logP	3.1347
PSA	29.54
MR	85.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.03666
PM7_Total_Energy_ev	-3202.6116
PM7_Electronic_Energy_ev	-25660.4558
PM7_Dipole_Debye	1.65314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	310.36
PM7_COSMO_Volue_cubic_ang	364.86
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.041945568181818
OPENEYE_Name	[(1~{R},3~{S},4~{R})-3-ethyl-1-methyl-4-phenyl-4-piperidyl] propanoate
SMILES	c1ccc(cc1)C2(CCN(CC2CC)C)OC(=O)CC
Canonical_SMILES	CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1
InChI	1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
InChI_3D	1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1
AuxInfo	1/0/N:14,13,15,17,16,1,2,3,4,5,8,9,10,11,6,7,12,18,19,20/E:(7,8)(9,10)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s6s8s11;;;;s7s13;s11s14;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;s17;s17;/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;;-3.3926,-2.7023,0;2.8375,.8429,0;0,3.0104,0;-2.7506,-1.9356,0;1.8525,.6702,0;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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;1.7661,1.1627,0;1.9388,.1777,0;
Duplicates	DB01499_p0;DB01552_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p0.sdf