CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01473_p7 (1667)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey UVAZQQHAVMNMHE-CRFDLBEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

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 2.99

logP 2.9588

PSA 30.74

MR 81.4987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.32837

PM7_Total_Energy_ev -3060.17228

PM7_Electronic_Energy_ev -24009.26238

PM7_Dipole_Debye 12.67411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.322

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 295.83

PM7_COSMO_Volue_cubic_ang 348.04

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 12.322

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -8.003

PM7_Electronigativity_ev 8.003

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 7.414680365825422

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

SMILES c1ccc(cc1)C2(CC[NH+](CC2C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@@]1(CC[N@@H+](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/p+1/fC16H24NO2/h17H/q+1

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/p+1/t13-,16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;2.5912,.7997,0;-3.3926,-2.7023,0;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;

Duplicates DB01473_p7;DB13160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	UVAZQQHAVMNMHE-CRFDLBEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
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	2.99
logP	2.9588
PSA	30.74
MR	81.4987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.32837
PM7_Total_Energy_ev	-3060.17228
PM7_Electronic_Energy_ev	-24009.26238
PM7_Dipole_Debye	12.67411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.322
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	295.83
PM7_COSMO_Volue_cubic_ang	348.04
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	12.322
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-8.003
PM7_Electronigativity_ev	8.003
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	7.414680365825422
OPENEYE_Name	[(1~{S},3~{R},4~{R})-1,3-dimethyl-4-phenyl-piperidin-1-ium-4-yl] propanoate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@]1(CC[N@@H+](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/p+1/fC16H24NO2/h17H/q+1
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/p+1/t13-,16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;2.5912,.7997,0;-3.3926,-2.7023,0;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.3221,2.3928,0;
Duplicates	DB01473_p7;DB13160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01473_p7.sdf