CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192439 (106049)

Formula C₈H₉N

MW 119.17

InChIKey HXTGGPKOEKKUQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.7353

PSA 12.36

MR 39.9

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.68655

PM7_Total_Energy_ev -1289.42166

PM7_Electronic_Energy_ev -6129.72065

PM7_Dipole_Debye 2.06333

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 168.41

PM7_COSMO_Volue_cubic_ang 160.97

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.6593372860102495

OPENEYE_Name (~{E})-~{N}-methyl-1-phenyl-methanimine

SMILES c1ccc(cc1)C=NC

Canonical_SMILES C/N=C/c1ccccc1

InChI 1/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3

InChI_3D 1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+

AuxInfo 1/0/N:8,1,2,3,4,5,7,6,9/E:(3,4)(5,6)/rA:18nCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;s1;s2;s3;s4;s5;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates ChEBI192439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.sdf

Formula	C₈H₉N
MW	119.17
InChIKey	HXTGGPKOEKKUQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.7353
PSA	12.36
MR	39.9
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.68655
PM7_Total_Energy_ev	-1289.42166
PM7_Electronic_Energy_ev	-6129.72065
PM7_Dipole_Debye	2.06333
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	168.41
PM7_COSMO_Volue_cubic_ang	160.97
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.6593372860102495
OPENEYE_Name	(~{E})-~{N}-methyl-1-phenyl-methanimine
SMILES	c1ccc(cc1)C=NC
Canonical_SMILES	C/N=C/c1ccccc1
InChI	1/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3
InChI_3D	1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+
AuxInfo	1/0/N:8,1,2,3,4,5,7,6,9/E:(3,4)(5,6)/rA:18nCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;s1;s2;s3;s4;s5;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	ChEBI192439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192439.sdf