CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32506 (10307)

Formula C₁₃H₁₄N₂

MW 198.27

InChIKey YBRVSVVVWCFQMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.6042

PSA 52.04

MR 64.7038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.42014

PM7_Total_Energy_ev -2158.11311

PM7_Electronic_Energy_ev -13271.4255

PM7_Dipole_Debye 2.17276

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 244.11

PM7_COSMO_Volue_cubic_ang 256.49

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -3.817

PM7_Electronigativity_ev 3.817

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 1.7128484599106513

OPENEYE_Name 4-[(4-aminophenyl)methyl]aniline

SMILES c1cc(ccc1Cc2ccc(cc2)N)N

Canonical_SMILES Nc1ccc(cc1)Cc1ccc(cc1)N

InChI 1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

InChI_3D 1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:29nCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,3.2604,0;.433,-5.2604,0;-.433,-5.2604,0;

Duplicates ChEBI32506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.sdf

Formula	C₁₃H₁₄N₂
MW	198.27
InChIKey	YBRVSVVVWCFQMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.6042
PSA	52.04
MR	64.7038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.42014
PM7_Total_Energy_ev	-2158.11311
PM7_Electronic_Energy_ev	-13271.4255
PM7_Dipole_Debye	2.17276
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	244.11
PM7_COSMO_Volue_cubic_ang	256.49
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-3.817
PM7_Electronigativity_ev	3.817
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	1.7128484599106513
OPENEYE_Name	4-[(4-aminophenyl)methyl]aniline
SMILES	c1cc(ccc1Cc2ccc(cc2)N)N
Canonical_SMILES	Nc1ccc(cc1)Cc1ccc(cc1)N
InChI	1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
InChI_3D	1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:29nCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,3.2604,0;.433,-5.2604,0;-.433,-5.2604,0;
Duplicates	ChEBI32506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32506.sdf