CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4640 (1854)

Formula C₁₂H₁₁N

MW 169.23

InChIKey DMBHHRLKUKUOEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.5032

PSA 12.03

MR 55.9857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.20964

PM7_Total_Energy_ev -1807.94462

PM7_Electronic_Energy_ev -10305.28244

PM7_Dipole_Debye 0.70927

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 212.4

PM7_COSMO_Volue_cubic_ang 217.6

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.0936632170495026

OPENEYE_Name ~{N}-phenylaniline

SMILES c1ccc(cc1)Nc2ccccc2

Canonical_SMILES c1ccc(cc1)Nc1ccccc1

InChI 1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

InChI_3D 1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:24nCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,4.0104,0;

Duplicates ChEBI4640

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.sdf

Formula	C₁₂H₁₁N
MW	169.23
InChIKey	DMBHHRLKUKUOEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.5032
PSA	12.03
MR	55.9857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.20964
PM7_Total_Energy_ev	-1807.94462
PM7_Electronic_Energy_ev	-10305.28244
PM7_Dipole_Debye	0.70927
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	212.4
PM7_COSMO_Volue_cubic_ang	217.6
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.0936632170495026
OPENEYE_Name	~{N}-phenylaniline
SMILES	c1ccc(cc1)Nc2ccccc2
Canonical_SMILES	c1ccc(cc1)Nc1ccccc1
InChI	1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChI_3D	1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:24nCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,4.0104,0;
Duplicates	ChEBI4640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4640.sdf