CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190128 (104218)

Formula C₇H₇NO

MW 121.14

InChIKey VATYWCRQDJIRAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.6625

PSA 43.09

MR 36.2339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.79718

PM7_Total_Energy_ev -1435.41514

PM7_Electronic_Energy_ev -6343.7424

PM7_Dipole_Debye 5.21093

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 156.52

PM7_COSMO_Volue_cubic_ang 150.24

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.4540640904806788

OPENEYE_Name 4-aminobenzaldehyde

SMILES c1cc(ccc1C=O)N

Canonical_SMILES O=Cc1ccc(cc1)N

InChI 1/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2

InChI_3D 1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)/rA:16nCCCCCCCNOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI190128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.sdf

Formula	C₇H₇NO
MW	121.14
InChIKey	VATYWCRQDJIRAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.6625
PSA	43.09
MR	36.2339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.79718
PM7_Total_Energy_ev	-1435.41514
PM7_Electronic_Energy_ev	-6343.7424
PM7_Dipole_Debye	5.21093
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	156.52
PM7_COSMO_Volue_cubic_ang	150.24
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.4540640904806788
OPENEYE_Name	4-aminobenzaldehyde
SMILES	c1cc(ccc1C=O)N
Canonical_SMILES	O=Cc1ccc(cc1)N
InChI	1/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
InChI_3D	1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)/rA:16nCCCCCCCNOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI190128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190128.sdf