CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183859 (98617)

Formula C₈H₆O₃

MW 150.13

InChIKey UHDNUPHSDMOGCR-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 -91.16771

PM7_Total_Energy_ev -1949.18527

PM7_Electronic_Energy_ev -8803.58598

PM7_Dipole_Debye 4.79479

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.486

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 174.2

PM7_COSMO_Volue_cubic_ang 171.74

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 10.486

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -5.861

PM7_Electronigativity_ev 5.861

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 3.713656324324324

OPENEYE_Name 3-formylbenzoic acid

SMILES c1cc(cc(c1)C(=O)O)C=O

Canonical_SMILES O=Cc1cccc(c1)C(=O)O

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

InChI_3D 1S/C8H6O3/c9-5-6-2-1-3-7(4-6)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;;s2d4;d3s4;s5;s6;d7;d8;s8;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.866,4.0104,0;

Duplicates ChEBI183859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	UHDNUPHSDMOGCR-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	-91.16771
PM7_Total_Energy_ev	-1949.18527
PM7_Electronic_Energy_ev	-8803.58598
PM7_Dipole_Debye	4.79479
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.486
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	174.2
PM7_COSMO_Volue_cubic_ang	171.74
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	10.486
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-5.861
PM7_Electronigativity_ev	5.861
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	3.713656324324324
OPENEYE_Name	3-formylbenzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C=O
Canonical_SMILES	O=Cc1cccc(c1)C(=O)O
InChI	1/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C8H6O3/c9-5-6-2-1-3-7(4-6)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;;s2d4;d3s4;s5;s6;d7;d8;s8;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.866,4.0104,0;
Duplicates	ChEBI183859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183859.sdf