CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14195 (11853)

Formula C₁₅H₁₈N₂

MW 226.32

InChIKey OUBMGJOQLXMSNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.3965

PSA 24.06

MR 74.9054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.35718

PM7_Total_Energy_ev -2457.50546

PM7_Electronic_Energy_ev -16343.43186

PM7_Dipole_Debye 2.97183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.429

PM7_LUMO_Energy_ev 0.24

PM7_COSMO_Area_square_ang 281.98

PM7_COSMO_Volue_cubic_ang 298.65

PM7_Electron_Affinity_ev -0.24

PM7_Ionization_Energy_ev 7.429

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -3.5945

PM7_Electronigativity_ev 3.5945

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 1.6847607575955144

OPENEYE_Name ~{N}4-isopropyl-~{N}1-phenyl-benzene-1,4-diamine

SMILES c1ccc(cc1)Nc2ccc(cc2)NC(C)C

Canonical_SMILES CC(Nc1ccc(cc1)Nc1ccccc1)C

InChI 1/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3

InChI_3D 1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,8,9,6,7,15,10,12,11,17,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.2604,0;1.7306,3.7579,0;1.7337,5.763,0;2.6012,4.2605,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.1226,7.1406,0;3.1226,7.1406,0;4.1226,7.1406,0;0,3.7604,0;4.1226,6.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.5098,0;1.7299,3.2579,0;1.7322,6.263,0;3.0334,4.0092,0;5.1226,7.6406,0;5.1226,6.6406,0;5.6226,7.1406,0;3.1226,6.6406,0;3.1226,7.6406,0;2.6226,7.1406,0;4.1226,7.6406,0;-.433,4.0104,0;4.5556,5.8906,0;

Duplicates DB14195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.sdf

Formula	C₁₅H₁₈N₂
MW	226.32
InChIKey	OUBMGJOQLXMSNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.3965
PSA	24.06
MR	74.9054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.35718
PM7_Total_Energy_ev	-2457.50546
PM7_Electronic_Energy_ev	-16343.43186
PM7_Dipole_Debye	2.97183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.429
PM7_LUMO_Energy_ev	0.24
PM7_COSMO_Area_square_ang	281.98
PM7_COSMO_Volue_cubic_ang	298.65
PM7_Electron_Affinity_ev	-0.24
PM7_Ionization_Energy_ev	7.429
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-3.5945
PM7_Electronigativity_ev	3.5945
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	1.6847607575955144
OPENEYE_Name	~{N}4-isopropyl-~{N}1-phenyl-benzene-1,4-diamine
SMILES	c1ccc(cc1)Nc2ccc(cc2)NC(C)C
Canonical_SMILES	CC(Nc1ccc(cc1)Nc1ccccc1)C
InChI	1/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
InChI_3D	1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,8,9,6,7,15,10,12,11,17,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.2604,0;1.7306,3.7579,0;1.7337,5.763,0;2.6012,4.2605,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;5.1226,7.1406,0;3.1226,7.1406,0;4.1226,7.1406,0;0,3.7604,0;4.1226,6.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.5098,0;1.7299,3.2579,0;1.7322,6.263,0;3.0334,4.0092,0;5.1226,7.6406,0;5.1226,6.6406,0;5.6226,7.1406,0;3.1226,6.6406,0;3.1226,7.6406,0;2.6226,7.1406,0;4.1226,7.6406,0;-.433,4.0104,0;4.5556,5.8906,0;
Duplicates	DB14195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14195.sdf