CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101296_p0_t0 (1379)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey MBDCLNRSFGFOLO-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

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 2.52

logP 2.1514

PSA 44.62

MR 49.9352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.22069

PM7_Total_Energy_ev -1933.73575

PM7_Electronic_Energy_ev -10132.11553

PM7_Dipole_Debye 2.2176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 212.35

PM7_COSMO_Volue_cubic_ang 210.67

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.1874571290944123

OPENEYE_Name ~{N}-(4-ethylphenyl)-~{N}'-hydroxy-formamidine

SMILES c1cc(ccc1CC)NC=NO

Canonical_SMILES CCc1ccc(cc1)N/C=N/O

InChI 1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,7,5,6,11,10,12/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;w7;s6s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;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,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates CHEMBL101296_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	MBDCLNRSFGFOLO-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
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	2.52
logP	2.1514
PSA	44.62
MR	49.9352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.22069
PM7_Total_Energy_ev	-1933.73575
PM7_Electronic_Energy_ev	-10132.11553
PM7_Dipole_Debye	2.2176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	212.35
PM7_COSMO_Volue_cubic_ang	210.67
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.1874571290944123
OPENEYE_Name	~{N}-(4-ethylphenyl)-~{N}'-hydroxy-formamidine
SMILES	c1cc(ccc1CC)NC=NO
Canonical_SMILES	CCc1ccc(cc1)N/C=N/O
InChI	1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,7,5,6,11,10,12/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;w7;s6s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;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,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL101296_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t0.sdf