CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38493_p0 (12358)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey RKXRPBBZGFLVTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.6136

PSA 35.83

MR 50.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.90812

PM7_Total_Energy_ev -1934.31588

PM7_Electronic_Energy_ev -10319.96818

PM7_Dipole_Debye 3.95772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 211.6

PM7_COSMO_Volue_cubic_ang 211.39

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.9628646464646464

OPENEYE_Name ~{N}'-(3-hydroxyphenyl)-~{N},~{N}-dimethyl-formamidine

SMILES c1cc(cc(c1)O)N=CN(C)C

Canonical_SMILES CN(/C=N/c1cccc(c1)O)C

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

InChI_3D 1S/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3/b10-7+

AuxInfo 1/0/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(1,2)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8s9;s6;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;-.433,3.2604,0;

Duplicates ChEBI38493_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	RKXRPBBZGFLVTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.6136
PSA	35.83
MR	50.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.90812
PM7_Total_Energy_ev	-1934.31588
PM7_Electronic_Energy_ev	-10319.96818
PM7_Dipole_Debye	3.95772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	211.6
PM7_COSMO_Volue_cubic_ang	211.39
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.9628646464646464
OPENEYE_Name	~{N}'-(3-hydroxyphenyl)-~{N},~{N}-dimethyl-formamidine
SMILES	c1cc(cc(c1)O)N=CN(C)C
Canonical_SMILES	CN(/C=N/c1cccc(c1)O)C
InChI	1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3
InChI_3D	1S/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3/b10-7+
AuxInfo	1/0/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(1,2)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8s9;s6;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;-.433,3.2604,0;
Duplicates	ChEBI38493_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p0.sdf