CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17605 (6498)

Formula C₈H₆O₃

MW 150.13

InChIKey DYNFCHNNOHNJFG-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 0.63

logP 1.1973

PSA 54.37

MR 38.7888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.15265

PM7_Total_Energy_ev -1949.13449

PM7_Electronic_Energy_ev -8954.41299

PM7_Dipole_Debye 4.07562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.354

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 171.07

PM7_COSMO_Volue_cubic_ang 170.27

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 10.354

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -5.838

PM7_Electronigativity_ev 5.838

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 3.7734991142604075

OPENEYE_Name 2-formylbenzoic acid

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

Canonical_SMILES O=Cc1ccccc1C(=O)O

InChI 1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H

InChI_3D 1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11/E:(10,11)/F:1,2,3,4,7,5,6,8,9,11,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s8;s1;s2;s3;s4;s7;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.866,4.0104,0;

Duplicates ChEBI17605

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	DYNFCHNNOHNJFG-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	0.63
logP	1.1973
PSA	54.37
MR	38.7888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.15265
PM7_Total_Energy_ev	-1949.13449
PM7_Electronic_Energy_ev	-8954.41299
PM7_Dipole_Debye	4.07562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.354
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	171.07
PM7_COSMO_Volue_cubic_ang	170.27
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	10.354
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-5.838
PM7_Electronigativity_ev	5.838
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	3.7734991142604075
OPENEYE_Name	2-formylbenzoic acid
SMILES	c1ccc(c(c1)C=O)C(=O)O
Canonical_SMILES	O=Cc1ccccc1C(=O)O
InChI	1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11/E:(10,11)/F:1,2,3,4,7,5,6,8,9,11,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s8;s1;s2;s3;s4;s7;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.866,4.0104,0;
Duplicates	ChEBI17605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17605.sdf