CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103320_p0_t0 (3429)

Formula C₈H₁₀N₂O

MW 150.18

InChIKey YXBJKUHHCYVRFY-BGGKNDAXNA-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 2.16

logP 1.8974

PSA 44.62

MR 45.1282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.90033

PM7_Total_Energy_ev -1783.79878

PM7_Electronic_Energy_ev -8786.84369

PM7_Dipole_Debye 2.24411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 193.76

PM7_COSMO_Volue_cubic_ang 187.92

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.1864578313253014

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

SMILES c1cc(ccc1C)NC=NO

Canonical_SMILES O/N=C/Nc1ccc(cc1)C

InChI 1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,10,9,11/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s6s7;s9;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;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates CHEMBL103320_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.sdf

Formula	C₈H₁₀N₂O
MW	150.18
InChIKey	YXBJKUHHCYVRFY-BGGKNDAXNA-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	2.16
logP	1.8974
PSA	44.62
MR	45.1282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.90033
PM7_Total_Energy_ev	-1783.79878
PM7_Electronic_Energy_ev	-8786.84369
PM7_Dipole_Debye	2.24411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	193.76
PM7_COSMO_Volue_cubic_ang	187.92
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.1864578313253014
OPENEYE_Name	~{N}'-hydroxy-~{N}-(p-tolyl)formamidine
SMILES	c1cc(ccc1C)NC=NO
Canonical_SMILES	O/N=C/Nc1ccc(cc1)C
InChI	1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,10,9,11/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s6s7;s9;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;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL103320_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t0.sdf