CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01499_p7 (1698)

Formula C₁₇H₂₆NO₂

MW 276.4

InChIKey ODEGQXRCQDVXSJ-NWDWIWQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 3.48

logP 3.3489

PSA 30.74

MR 86.3057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.64459

PM7_Total_Energy_ev -3210.00143

PM7_Electronic_Energy_ev -26097.90305

PM7_Dipole_Debye 11.99025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.473

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 311.98

PM7_COSMO_Volue_cubic_ang 368.04

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 12.473

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -8.0805

PM7_Electronigativity_ev 8.0805

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 7.432496328969835

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

SMILES c1ccc(cc1)C2(CC[NH+](CC2CC)C)OC(=O)CC

Canonical_SMILES CC[C@H]1C[N@H+](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/p+1/fC17H26NO2/h18H/q+1

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/p+1/t14-,17+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;1.7661,1.1627,0;1.9388,.1777,0;.3221,2.3928,0;

Duplicates DB01499_p7;DB01552_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.sdf

Formula	C₁₇H₂₆NO₂
MW	276.4
InChIKey	ODEGQXRCQDVXSJ-NWDWIWQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	3.48
logP	3.3489
PSA	30.74
MR	86.3057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.64459
PM7_Total_Energy_ev	-3210.00143
PM7_Electronic_Energy_ev	-26097.90305
PM7_Dipole_Debye	11.99025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.473
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	311.98
PM7_COSMO_Volue_cubic_ang	368.04
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	12.473
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-8.0805
PM7_Electronigativity_ev	8.0805
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	7.432496328969835
OPENEYE_Name	[(1~{R},3~{S},4~{R})-3-ethyl-1-methyl-4-phenyl-piperidin-1-ium-4-yl] propanoate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2CC)C)OC(=O)CC
Canonical_SMILES	CC[C@H]1C[N@H+](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/p+1/fC17H26NO2/h18H/q+1
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/p+1/t14-,17+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;1.7661,1.1627,0;1.9388,.1777,0;.3221,2.3928,0;
Duplicates	DB01499_p7;DB01552_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01499_p7.sdf