CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01009_s0 (1182)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey DKYWVDODHFEZIM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.1057

PSA 54.37

MR 72.6683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.10357

PM7_Total_Energy_ev -3040.01431

PM7_Electronic_Energy_ev -19959.9972

PM7_Dipole_Debye 3.50988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 278.92

PM7_COSMO_Volue_cubic_ang 310.03

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 3.0733590602199716

OPENEYE_Name (2~{R})-2-(3-benzoylphenyl)propanoic acid

SMILES c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](c1cccc(c1)C(=O)c1ccccc1)C

InChI 1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,8,7,9,16,10,12,11,13,14,17,18,19/E:(3,4)(6,7)(18,19)/F:15,1,2,3,4,5,6,8,7,9,16,10,12,11,13,14,17,19,18/E:(3,4)(6,7)/rA:33cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;;;s12s14s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7313,5.0142,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5104,0;-2.6026,4.5129,0;-1.7373,3.0091,0;0,2.0104,0;-.866,3.5104,0;-2.61,3.5078,0;0,3.0104,0;-4.3435,2.5103,0;-3.9755,3.8758,0;-3.4767,3.009,0;.866,3.5104,0;-4.3449,1.5103,0;-5.2088,3.0115,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,5.5142,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,4.7598,0;-3.0345,4.7648,0;-1.7365,2.5091,0;-4.4089,3.6264,0;-3.5421,4.1251,0;-4.2249,4.3091,0;-3.2274,2.5756,0;-5.6422,2.7622,0;

Duplicates DB01009_s0;DB09214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	DKYWVDODHFEZIM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.1057
PSA	54.37
MR	72.6683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.10357
PM7_Total_Energy_ev	-3040.01431
PM7_Electronic_Energy_ev	-19959.9972
PM7_Dipole_Debye	3.50988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	278.92
PM7_COSMO_Volue_cubic_ang	310.03
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	3.0733590602199716
OPENEYE_Name	(2~{R})-2-(3-benzoylphenyl)propanoic acid
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1cccc(c1)C(=O)c1ccccc1)C
InChI	1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,8,7,9,16,10,12,11,13,14,17,18,19/E:(3,4)(6,7)(18,19)/F:15,1,2,3,4,5,6,8,7,9,16,10,12,11,13,14,17,19,18/E:(3,4)(6,7)/rA:33cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;;;s12s14s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7313,5.0142,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5104,0;-2.6026,4.5129,0;-1.7373,3.0091,0;0,2.0104,0;-.866,3.5104,0;-2.61,3.5078,0;0,3.0104,0;-4.3435,2.5103,0;-3.9755,3.8758,0;-3.4767,3.009,0;.866,3.5104,0;-4.3449,1.5103,0;-5.2088,3.0115,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,5.5142,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,4.7598,0;-3.0345,4.7648,0;-1.7365,2.5091,0;-4.4089,3.6264,0;-3.5421,4.1251,0;-4.2249,4.3091,0;-3.2274,2.5756,0;-5.6422,2.7622,0;
Duplicates	DB01009_s0;DB09214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01009_s0.sdf