CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193996 (107336)

Formula C₉H₁₀O₅

MW 198.18

InChIKey CHHQEMBTCQDAHF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.1076

PSA 75.99

MR 48.4083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.68802

PM7_Total_Energy_ev -2716.11662

PM7_Electronic_Energy_ev -14847.28191

PM7_Dipole_Debye 2.8664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 210.71

PM7_COSMO_Volue_cubic_ang 221.91

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.9645994257999777

OPENEYE_Name 4-hydroxy-2,3-dimethoxy-benzoic acid

SMILES c1cc(c(c(c1C(=O)O)OC)OC)O

Canonical_SMILES COc1c(ccc(c1OC)O)C(=O)O

InChI 1/C9H10O5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,11,10,12,13,14/E:(11,12)/F:8,9,1,2,3,4,5,6,7,11,12,10,13,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;d7;s4;s7;s5s8;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;3.0322,.2444,0;

Duplicates ChEBI193996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	CHHQEMBTCQDAHF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.1076
PSA	75.99
MR	48.4083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.68802
PM7_Total_Energy_ev	-2716.11662
PM7_Electronic_Energy_ev	-14847.28191
PM7_Dipole_Debye	2.8664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	210.71
PM7_COSMO_Volue_cubic_ang	221.91
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.9645994257999777
OPENEYE_Name	4-hydroxy-2,3-dimethoxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)OC)OC)O
Canonical_SMILES	COc1c(ccc(c1OC)O)C(=O)O
InChI	1/C9H10O5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,11,10,12,13,14/E:(11,12)/F:8,9,1,2,3,4,5,6,7,11,12,10,13,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;d7;s4;s7;s5s8;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	ChEBI193996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193996.sdf