CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04639_p7 (4954)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey JCZLABDVDPYLRZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.5912

PSA 64.94

MR 72.1949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.48406

PM7_Total_Energy_ev -2820.80194

PM7_Electronic_Energy_ev -17895.3837

PM7_Dipole_Debye 11.42012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 276.58

PM7_COSMO_Volue_cubic_ang 299.57

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.0262888688467355

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-phenylphenyl)propanoate

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1

InChI 1/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/f/h16H

InChI_3D 1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,14,12,10,11,15,13,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;s13s14;s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1,7.7708,0;0,6.7708,0;-1,6.7708,0;-2,6.7708,0;-.134,8.2708,0;-1.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,7.2708,0;.5,6.7708,0;-1,6.2708,0;-2,6.2708,0;-2,7.2708,0;-2.5,6.7708,0;

Duplicates DB04639_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	JCZLABDVDPYLRZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.5912
PSA	64.94
MR	72.1949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.48406
PM7_Total_Energy_ev	-2820.80194
PM7_Electronic_Energy_ev	-17895.3837
PM7_Dipole_Debye	11.42012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	276.58
PM7_COSMO_Volue_cubic_ang	299.57
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.0262888688467355
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-phenylphenyl)propanoate
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
InChI	1/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/f/h16H
InChI_3D	1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,14,12,10,11,15,13,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;s13s14;s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1,7.7708,0;0,6.7708,0;-1,6.7708,0;-2,6.7708,0;-.134,8.2708,0;-1.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,7.2708,0;.5,6.7708,0;-1,6.2708,0;-2,6.2708,0;-2,7.2708,0;-2.5,6.7708,0;
Duplicates	DB04639_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04639_p7.sdf