CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178204 (94342)

Formula C₈H₉N

MW 119.17

InChIKey LBSXSAXOLABXMF-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 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.493

PSA 26.02

MR 40.9374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.59071

PM7_Total_Energy_ev -1289.67833

PM7_Electronic_Energy_ev -6194.39114

PM7_Dipole_Debye 2.05716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 166.82

PM7_COSMO_Volue_cubic_ang 161.93

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 1.9043827559615614

OPENEYE_Name 4-vinylaniline

SMILES c1cc(ccc1C=C)N

Canonical_SMILES C=Cc1ccc(cc1)N

InChI 1/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2

InChI_3D 1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:18nCCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI178204

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.sdf

Formula	C₈H₉N
MW	119.17
InChIKey	LBSXSAXOLABXMF-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	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.493
PSA	26.02
MR	40.9374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.59071
PM7_Total_Energy_ev	-1289.67833
PM7_Electronic_Energy_ev	-6194.39114
PM7_Dipole_Debye	2.05716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	166.82
PM7_COSMO_Volue_cubic_ang	161.93
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	1.9043827559615614
OPENEYE_Name	4-vinylaniline
SMILES	c1cc(ccc1C=C)N
Canonical_SMILES	C=Cc1ccc(cc1)N
InChI	1/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2
InChI_3D	1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)/rA:18nCCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI178204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178204.sdf