CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13027 (10790)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey XEDONBRPTABQFB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

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 1.63

logP 2.4819

PSA 83.83

MR 71.7908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.88062

PM7_Total_Energy_ev -3480.41367

PM7_Electronic_Energy_ev -21322.59462

PM7_Dipole_Debye 4.82096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 289.9

PM7_COSMO_Volue_cubic_ang 308.06

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.4457098376544706

OPENEYE_Name 4-[(2-formyl-3-hydroxy-phenoxy)methyl]benzoic acid

SMILES c1cc(c(c(c1)OCc2ccc(cc2)C(=O)O)C=O)O

Canonical_SMILES O=Cc1c(cccc1O)OCc1ccc(cc1)C(=O)O

InChI 1/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)

AuxInfo 1/1/N:1,6,7,4,5,2,3,13,15,10,8,9,11,12,14,16,18,17,19,20/E:(4,5)(6,7)(18,19)/F:1,6,7,4,5,2,3,13,15,10,8,9,11,12,14,16,18,19,17,20/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s9;s8;s10;d13;d14;s11;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s18;s19;/rC:-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;;-.8675,1.5027,0;-3.4731,5.0156,0;.8675,1.5027,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-4.3391,5.5156,0;-.866,3.5104,0;2.5995,1.4976,0;-4.3391,6.5156,0;1.7328,-.0038,0;-5.2052,5.0156,0;0,3.0104,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;-5.6382,5.2656,0;

Duplicates DB13027

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	XEDONBRPTABQFB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
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	1.63
logP	2.4819
PSA	83.83
MR	71.7908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.88062
PM7_Total_Energy_ev	-3480.41367
PM7_Electronic_Energy_ev	-21322.59462
PM7_Dipole_Debye	4.82096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	289.9
PM7_COSMO_Volue_cubic_ang	308.06
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.4457098376544706
OPENEYE_Name	4-[(2-formyl-3-hydroxy-phenoxy)methyl]benzoic acid
SMILES	c1cc(c(c(c1)OCc2ccc(cc2)C(=O)O)C=O)O
Canonical_SMILES	O=Cc1c(cccc1O)OCc1ccc(cc1)C(=O)O
InChI	1/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)
AuxInfo	1/1/N:1,6,7,4,5,2,3,13,15,10,8,9,11,12,14,16,18,17,19,20/E:(4,5)(6,7)(18,19)/F:1,6,7,4,5,2,3,13,15,10,8,9,11,12,14,16,18,19,17,20/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s9;s8;s10;d13;d14;s11;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s18;s19;/rC:-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;;-.8675,1.5027,0;-3.4731,5.0156,0;.8675,1.5027,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-4.3391,5.5156,0;-.866,3.5104,0;2.5995,1.4976,0;-4.3391,6.5156,0;1.7328,-.0038,0;-5.2052,5.0156,0;0,3.0104,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;-5.6382,5.2656,0;
Duplicates	DB13027
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13027.sdf