CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18033 (6778)

Formula C₈H₇NO₂

MW 149.15

InChIKey PVIMSPYDDGDCTG-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.7763

PSA 46.17

MR 41.7242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.75073

PM7_Total_Energy_ev -1853.5208

PM7_Electronic_Energy_ev -8846.61037

PM7_Dipole_Debye 3.3893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 175.38

PM7_COSMO_Volue_cubic_ang 173.61

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 3.228597078000483

OPENEYE_Name ~{N}-(2-formylphenyl)formamide

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

Canonical_SMILES O=CNc1ccccc1C=O

InChI 1/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)/f/h9H

InChI_3D 1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11/F:m/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;d8;s1;s2;s3;s4;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;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;.433,3.2604,0;

Duplicates ChEBI18033

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	PVIMSPYDDGDCTG-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.7763
PSA	46.17
MR	41.7242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.75073
PM7_Total_Energy_ev	-1853.5208
PM7_Electronic_Energy_ev	-8846.61037
PM7_Dipole_Debye	3.3893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	175.38
PM7_COSMO_Volue_cubic_ang	173.61
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	3.228597078000483
OPENEYE_Name	~{N}-(2-formylphenyl)formamide
SMILES	c1ccc(c(c1)C=O)NC=O
Canonical_SMILES	O=CNc1ccccc1C=O
InChI	1/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)/f/h9H
InChI_3D	1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11/F:m/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;d8;s1;s2;s3;s4;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;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;.433,3.2604,0;
Duplicates	ChEBI18033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18033.sdf