CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01399 (1571)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey WVYADZUPLLSGPU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.3096

PSA 83.83

MR 66.8248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.26246

PM7_Total_Energy_ev -3330.83653

PM7_Electronic_Energy_ev -20747.89816

PM7_Dipole_Debye 2.92445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 262.36

PM7_COSMO_Volue_cubic_ang 285.37

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.1878551294173265

OPENEYE_Name 2-(2-hydroxybenzoyl)oxybenzoic acid

SMILES c1ccc(c(c1)C(=O)Oc2ccccc2C(=O)O)O

Canonical_SMILES Oc1ccccc1C(=O)Oc1ccccc1C(=O)O

InChI 1/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/f/h16H

InChI_3D 1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,18,16,19/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16,19/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;d13;d14;s11;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.3495,4.4976,0;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;3.4863,5.0027,0;-.8675,1.5027,0;3.4774,2.9976,0;.8675,1.5027,0;2.6143,4.5027,0;0,2.0104,0;2.6054,3.4976,0;1.7513,5.0078,0;1.735,2.0001,0;1.7572,6.0078,0;2.5995,1.4976,0;0,3.0104,0;.8823,4.5129,0;1.7379,3.0001,0;0,-.5,0;4.7832,4.7464,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;3.4885,5.5027,0;-1.3012,1.7514,0;3.4774,2.4976,0;-.433,3.2604,0;.4508,4.7655,0;

Duplicates DB01399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	WVYADZUPLLSGPU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.3096
PSA	83.83
MR	66.8248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.26246
PM7_Total_Energy_ev	-3330.83653
PM7_Electronic_Energy_ev	-20747.89816
PM7_Dipole_Debye	2.92445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	262.36
PM7_COSMO_Volue_cubic_ang	285.37
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.1878551294173265
OPENEYE_Name	2-(2-hydroxybenzoyl)oxybenzoic acid
SMILES	c1ccc(c(c1)C(=O)Oc2ccccc2C(=O)O)O
Canonical_SMILES	Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChI	1/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/f/h16H
InChI_3D	1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,18,16,19/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16,19/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;d13;d14;s11;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.3495,4.4976,0;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;3.4863,5.0027,0;-.8675,1.5027,0;3.4774,2.9976,0;.8675,1.5027,0;2.6143,4.5027,0;0,2.0104,0;2.6054,3.4976,0;1.7513,5.0078,0;1.735,2.0001,0;1.7572,6.0078,0;2.5995,1.4976,0;0,3.0104,0;.8823,4.5129,0;1.7379,3.0001,0;0,-.5,0;4.7832,4.7464,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;3.4885,5.5027,0;-1.3012,1.7514,0;3.4774,2.4976,0;-.433,3.2604,0;.4508,4.7655,0;
Duplicates	DB01399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01399.sdf