CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101180_p0_t0 (1257)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey XQHGYIOMSIVJMT-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

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 2.94

logP 2.7124

PSA 44.62

MR 54.7422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.17363

PM7_Total_Energy_ev -2083.68483

PM7_Electronic_Energy_ev -11622.23744

PM7_Dipole_Debye 2.29524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 228.47

PM7_COSMO_Volue_cubic_ang 232.54

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.1769298483206936

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

SMILES c1cc(ccc1C(C)C)NC=NO

Canonical_SMILES CC(c1ccc(cc1)N/C=N/O)C

InChI 1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,7,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s8s9;w7;s6s7;s11;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;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;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates CHEMBL101180_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	XQHGYIOMSIVJMT-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
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	2.94
logP	2.7124
PSA	44.62
MR	54.7422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.17363
PM7_Total_Energy_ev	-2083.68483
PM7_Electronic_Energy_ev	-11622.23744
PM7_Dipole_Debye	2.29524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	228.47
PM7_COSMO_Volue_cubic_ang	232.54
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.1769298483206936
OPENEYE_Name	~{N}'-hydroxy-~{N}-(4-isopropylphenyl)formamidine
SMILES	c1cc(ccc1C(C)C)NC=NO
Canonical_SMILES	CC(c1ccc(cc1)N/C=N/O)C
InChI	1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,7,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s8s9;w7;s6s7;s11;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;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;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL101180_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t0.sdf