CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188696 (102997)

Formula C₃₂H₂₄N₂

MW 436.56

InChIKey NCVWCKLTOBSUCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.75

logP 8.0248

PSA 24.72

MR 142.808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.15235

PM7_Total_Energy_ev -4624.43247

PM7_Electronic_Energy_ev -42543.82385

PM7_Dipole_Debye 0.03455

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 458.55

PM7_COSMO_Volue_cubic_ang 557.15

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.4427329957028854

OPENEYE_Name ~{N}-[4-(benzhydrylideneamino)phenyl]-1,1-diphenyl-methanimine

SMILES c1ccc(cc1)C(=Nc2ccc(cc2)N=C(c3ccccc3)c4ccccc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)C(=Nc1ccc(cc1)N=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI 1/C32H24N2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)33-29-21-23-30(24-22-29)34-32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H

InChI_3D 1S/C32H24N2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)33-29-21-23-30(24-22-29)34-32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;;d21;s22;d13s14;d15s16;d17s18;d19s20;s21d22;s23d24;s25s26;s27s28;s29d31;s30d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-2.6071,5.2656,0;5.2052,6.5156,0;7.8122,1.25,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;6.0727,6.0181,0;4.3377,6.0181,0;6.9476,.7475,0;7.8151,2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;6.0727,5.0129,0;4.3377,5.0129,0;6.0771,1.2501,0;6.9446,2.7526,0;2.5966,4.2629,0;1.7291,2.7604,0;3.4672,3.7603,0;2.5997,2.2578,0;0,2.0104,0;-.866,4.2604,0;5.2052,4.5052,0;6.0712,2.2552,0;1.7321,3.7604,0;3.4731,2.7552,0;0,3.7604,0;5.2052,2.7552,0;.866,4.2604,0;4.3391,2.2552,0;0,-.5,0;-3.0401,5.5156,0;5.2052,7.0156,0;8.2453,1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;6.5053,6.2687,0;3.905,6.2687,0;6.9484,.2475,0;8.2485,2.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;6.5064,4.7642,0;3.9039,4.7642,0;5.6448,.9988,0;6.9461,3.2526,0;2.5959,4.7629,0;1.2958,2.511,0;3.8994,4.0116,0;2.5982,1.7578,0;

Duplicates ChEBI188696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.sdf

Formula	C₃₂H₂₄N₂
MW	436.56
InChIKey	NCVWCKLTOBSUCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.75
logP	8.0248
PSA	24.72
MR	142.808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.15235
PM7_Total_Energy_ev	-4624.43247
PM7_Electronic_Energy_ev	-42543.82385
PM7_Dipole_Debye	0.03455
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	458.55
PM7_COSMO_Volue_cubic_ang	557.15
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.4427329957028854
OPENEYE_Name	~{N}-[4-(benzhydrylideneamino)phenyl]-1,1-diphenyl-methanimine
SMILES	c1ccc(cc1)C(=Nc2ccc(cc2)N=C(c3ccccc3)c4ccccc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)C(=Nc1ccc(cc1)N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C32H24N2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)33-29-21-23-30(24-22-29)34-32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
InChI_3D	1S/C32H24N2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)33-29-21-23-30(24-22-29)34-32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;;d21;s22;d13s14;d15s16;d17s18;d19s20;s21d22;s23d24;s25s26;s27s28;s29d31;s30d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-2.6071,5.2656,0;5.2052,6.5156,0;7.8122,1.25,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;6.0727,6.0181,0;4.3377,6.0181,0;6.9476,.7475,0;7.8151,2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;6.0727,5.0129,0;4.3377,5.0129,0;6.0771,1.2501,0;6.9446,2.7526,0;2.5966,4.2629,0;1.7291,2.7604,0;3.4672,3.7603,0;2.5997,2.2578,0;0,2.0104,0;-.866,4.2604,0;5.2052,4.5052,0;6.0712,2.2552,0;1.7321,3.7604,0;3.4731,2.7552,0;0,3.7604,0;5.2052,2.7552,0;.866,4.2604,0;4.3391,2.2552,0;0,-.5,0;-3.0401,5.5156,0;5.2052,7.0156,0;8.2453,1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;6.5053,6.2687,0;3.905,6.2687,0;6.9484,.2475,0;8.2485,2.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;6.5064,4.7642,0;3.9039,4.7642,0;5.6448,.9988,0;6.9461,3.2526,0;2.5959,4.7629,0;1.2958,2.511,0;3.8994,4.0116,0;2.5982,1.7578,0;
Duplicates	ChEBI188696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188696.sdf