CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34320 (10856)

Formula C₁₄H₁₆N₂

MW 212.29

InChIKey NUIURNJTPRWVAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

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 2.87

logP 4.2972

PSA 52.04

MR 70.6188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.78362

PM7_Total_Energy_ev -2308.3427

PM7_Electronic_Energy_ev -14968.29971

PM7_Dipole_Debye 1.05769

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.754

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 259.49

PM7_COSMO_Volue_cubic_ang 274.29

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 7.754

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -3.6695

PM7_Electronigativity_ev 3.6695

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 1.6483327518668136

OPENEYE_Name 4-(4-amino-3-methyl-phenyl)-2-methyl-aniline

SMILES c1cc(c(cc1c2ccc(c(c2)C)N)C)N

Canonical_SMILES Nc1ccc(cc1C)c1ccc(c(c1)C)N

InChI 1/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

InChI_3D 1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,9,10,7,8,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s5;s6;s3d9;s4d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,-2.2475,0;-.8675,1.5027,0;.8675,-3.2527,0;.8675,.4975,0;-.8675,-2.2475,0;;0,-1.75,0;.8675,1.5027,0;-.8675,-3.2527,0;0,2.0104,0;0,-3.7604,0;1.735,2.0001,0;-1.735,-3.7501,0;0,3.0104,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,-1.9969,0;-1.3012,1.7514,0;1.3012,-3.5014,0;1.3001,.2469,0;-1.3001,-1.9969,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4863,-4.1839,0;-1.9837,-3.3164,0;-2.1687,-3.9989,0;-.433,3.2604,0;.433,3.2604,0;.433,-5.0104,0;-.433,-5.0104,0;

Duplicates ChEBI34320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.sdf

Formula	C₁₄H₁₆N₂
MW	212.29
InChIKey	NUIURNJTPRWVAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
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	2.87
logP	4.2972
PSA	52.04
MR	70.6188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.78362
PM7_Total_Energy_ev	-2308.3427
PM7_Electronic_Energy_ev	-14968.29971
PM7_Dipole_Debye	1.05769
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.754
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	259.49
PM7_COSMO_Volue_cubic_ang	274.29
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	7.754
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-3.6695
PM7_Electronigativity_ev	3.6695
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	1.6483327518668136
OPENEYE_Name	4-(4-amino-3-methyl-phenyl)-2-methyl-aniline
SMILES	c1cc(c(cc1c2ccc(c(c2)C)N)C)N
Canonical_SMILES	Nc1ccc(cc1C)c1ccc(c(c1)C)N
InChI	1/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3
InChI_3D	1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,9,10,7,8,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s5;s6;s3d9;s4d10;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,-2.2475,0;-.8675,1.5027,0;.8675,-3.2527,0;.8675,.4975,0;-.8675,-2.2475,0;;0,-1.75,0;.8675,1.5027,0;-.8675,-3.2527,0;0,2.0104,0;0,-3.7604,0;1.735,2.0001,0;-1.735,-3.7501,0;0,3.0104,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,-1.9969,0;-1.3012,1.7514,0;1.3012,-3.5014,0;1.3001,.2469,0;-1.3001,-1.9969,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4863,-4.1839,0;-1.9837,-3.3164,0;-2.1687,-3.9989,0;-.433,3.2604,0;.433,3.2604,0;.433,-5.0104,0;-.433,-5.0104,0;
Duplicates	ChEBI34320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34320.sdf