CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18410 (7017)

Formula C₈H₆NO₃

MW 164.14

InChIKey LLLPDUXGHXIXIW-CAPXVGBINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.662

PSA 66.4

MR 43.296

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.42621

PM7_Total_Energy_ev -2137.95286

PM7_Electronic_Energy_ev -10232.65843

PM7_Dipole_Debye 6.66789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.501

PM7_LUMO_Energy_ev 3.145

PM7_COSMO_Area_square_ang 181.89

PM7_COSMO_Volue_cubic_ang 181.22

PM7_Electron_Affinity_ev -3.145

PM7_Ionization_Energy_ev 5.501

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -1.178

PM7_Electronigativity_ev 1.178

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 0.160500115660421

OPENEYE_Name 2-formamidobenzoate

SMILES c1ccc(c(c1)C(=O)[O-])NC=O

Canonical_SMILES O=CNc1ccccc1C(=O)O

InChI 1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1/fC8H6NO3/h9H/q-1

InChI_3D 1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,10,12/E:(11,12)/F:m/E:m/rA:18nCCCCCCCCNO-OOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s8;d7;d8;s1;s2;s3;s4;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-1.7321,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;.433,3.2604,0;

Duplicates ChEBI18410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.sdf

Formula	C₈H₆NO₃
MW	164.14
InChIKey	LLLPDUXGHXIXIW-CAPXVGBINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.662
PSA	66.4
MR	43.296
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.42621
PM7_Total_Energy_ev	-2137.95286
PM7_Electronic_Energy_ev	-10232.65843
PM7_Dipole_Debye	6.66789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.501
PM7_LUMO_Energy_ev	3.145
PM7_COSMO_Area_square_ang	181.89
PM7_COSMO_Volue_cubic_ang	181.22
PM7_Electron_Affinity_ev	-3.145
PM7_Ionization_Energy_ev	5.501
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-1.178
PM7_Electronigativity_ev	1.178
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	0.160500115660421
OPENEYE_Name	2-formamidobenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])NC=O
Canonical_SMILES	O=CNc1ccccc1C(=O)O
InChI	1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1/fC8H6NO3/h9H/q-1
InChI_3D	1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,10,12/E:(11,12)/F:m/E:m/rA:18nCCCCCCCCNO-OOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s8;d7;d8;s1;s2;s3;s4;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-1.7321,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;.433,3.2604,0;
Duplicates	ChEBI18410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18410.sdf