CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103651_p0_t0 (3758)

Formula C₈H₁₀N₂O

MW 150.18

InChIKey JHMFRQRLRFFSIA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0245

PSA 44.62

MR 44.1482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.86337

PM7_Total_Energy_ev -1783.14665

PM7_Electronic_Energy_ev -9079.83423

PM7_Dipole_Debye 3.15812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 188.52

PM7_COSMO_Volue_cubic_ang 187.08

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.040631826172948

OPENEYE_Name ~{N}-hydroxy-~{N}'-(o-tolyl)formamidine

SMILES c1ccc(c(c1)C)N=CNO

Canonical_SMILES ON/C=N/c1ccccc1C

InChI 1/C8H10N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H10N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,11H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10,11/F:m/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6w7;s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.7604,0;-1.7321,5.5104,0;

Duplicates CHEMBL103651_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.sdf

Formula	C₈H₁₀N₂O
MW	150.18
InChIKey	JHMFRQRLRFFSIA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0245
PSA	44.62
MR	44.1482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.86337
PM7_Total_Energy_ev	-1783.14665
PM7_Electronic_Energy_ev	-9079.83423
PM7_Dipole_Debye	3.15812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	188.52
PM7_COSMO_Volue_cubic_ang	187.08
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.040631826172948
OPENEYE_Name	~{N}-hydroxy-~{N}'-(o-tolyl)formamidine
SMILES	c1ccc(c(c1)C)N=CNO
Canonical_SMILES	ON/C=N/c1ccccc1C
InChI	1/C8H10N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H10N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,11H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10,11/F:m/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6w7;s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.7604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL103651_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p0_t0.sdf