CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1784 (396)

Formula C₁₂H₁₁N

MW 169.23

InChIKey DMVOXQPQNTYEKQ-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 1

Unbranched_Chain 1

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 3.05

logP 3.517

PSA 26.02

MR 56.2824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.36946

PM7_Total_Energy_ev -1808.28329

PM7_Electronic_Energy_ev -10268.41466

PM7_Dipole_Debye 2.22897

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 212.05

PM7_COSMO_Volue_cubic_ang 216.61

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.1

PM7_Electronigativity_ev 4.1

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.015587529976019

OPENEYE_Name 4-phenylaniline

SMILES c1ccc(cc1)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)c1ccccc1

InChI 1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

InChI_3D 1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.433,6.2708,0;.433,6.2708,0;

Duplicates ChEBI1784

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.sdf

Formula	C₁₂H₁₁N
MW	169.23
InChIKey	DMVOXQPQNTYEKQ-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	1
Unbranched_Chain	1
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	3.05
logP	3.517
PSA	26.02
MR	56.2824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.36946
PM7_Total_Energy_ev	-1808.28329
PM7_Electronic_Energy_ev	-10268.41466
PM7_Dipole_Debye	2.22897
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	212.05
PM7_COSMO_Volue_cubic_ang	216.61
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.1
PM7_Electronigativity_ev	4.1
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.015587529976019
OPENEYE_Name	4-phenylaniline
SMILES	c1ccc(cc1)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)c1ccccc1
InChI	1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
InChI_3D	1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.433,6.2708,0;.433,6.2708,0;
Duplicates	ChEBI1784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1784.sdf