CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181416 (96972)

Formula C₂₃H₂₆N₂

MW 330.47

InChIKey WZKXBGJNNCGHIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

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 5.84

logP 4.9988

PSA 6.48

MR 108.796

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.49927

PM7_Total_Energy_ev -3547.10683

PM7_Electronic_Energy_ev -29687.16145

PM7_Dipole_Debye 3.20064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.562

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 381.14

PM7_COSMO_Volue_cubic_ang 434.88

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 7.562

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -3.502

PM7_Electronigativity_ev 3.502

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 1.5103453201970443

OPENEYE_Name 4-[[4-(dimethylamino)phenyl]-phenyl-methyl]-~{N},~{N}-dimethyl-aniline

SMILES c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C

InChI 1/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3

InChI_3D 1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;s14s15s16;s17s19s20;s18s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,2.8929,0;2.2475,4.6279,0;-2.2475,4.6279,0;-2.2475,2.8929,0;3.2527,2.8929,0;3.2527,4.6279,0;-3.2527,4.6279,0;-3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,3.7604,0;3.7604,3.7604,0;-3.7604,3.7604,0;5.2604,2.8944,0;5.2604,4.6264,0;-5.2604,2.8944,0;-5.2604,4.6264,0;0,3.7604,0;4.7604,3.7604,0;-4.7604,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.4603,0;1.9969,5.0606,0;-1.9969,5.0605,0;-1.9969,2.4603,0;3.5014,2.4592,0;3.5014,5.0616,0;-3.5014,5.0616,0;-3.5014,2.4592,0;4.8274,2.6444,0;5.5104,2.4614,0;5.6934,3.1444,0;5.6934,4.3764,0;4.8274,4.8764,0;5.5104,5.0594,0;-4.8274,2.6444,0;-5.6934,3.1444,0;-5.5104,2.4614,0;-4.8274,4.8764,0;-5.5104,5.0594,0;-5.6934,4.3764,0;0,4.2604,0;

Duplicates ChEBI181416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.sdf

Formula	C₂₃H₂₆N₂
MW	330.47
InChIKey	WZKXBGJNNCGHIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
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	5.84
logP	4.9988
PSA	6.48
MR	108.796
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.49927
PM7_Total_Energy_ev	-3547.10683
PM7_Electronic_Energy_ev	-29687.16145
PM7_Dipole_Debye	3.20064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.562
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	381.14
PM7_COSMO_Volue_cubic_ang	434.88
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	7.562
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-3.502
PM7_Electronigativity_ev	3.502
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	1.5103453201970443
OPENEYE_Name	4-[[4-(dimethylamino)phenyl]-phenyl-methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C
InChI	1/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
InChI_3D	1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;s14s15s16;s17s19s20;s18s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,2.8929,0;2.2475,4.6279,0;-2.2475,4.6279,0;-2.2475,2.8929,0;3.2527,2.8929,0;3.2527,4.6279,0;-3.2527,4.6279,0;-3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,3.7604,0;3.7604,3.7604,0;-3.7604,3.7604,0;5.2604,2.8944,0;5.2604,4.6264,0;-5.2604,2.8944,0;-5.2604,4.6264,0;0,3.7604,0;4.7604,3.7604,0;-4.7604,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.4603,0;1.9969,5.0606,0;-1.9969,5.0605,0;-1.9969,2.4603,0;3.5014,2.4592,0;3.5014,5.0616,0;-3.5014,5.0616,0;-3.5014,2.4592,0;4.8274,2.6444,0;5.5104,2.4614,0;5.6934,3.1444,0;5.6934,4.3764,0;4.8274,4.8764,0;5.5104,5.0594,0;-4.8274,2.6444,0;-5.6934,3.1444,0;-5.5104,2.4614,0;-4.8274,4.8764,0;-5.5104,5.0594,0;-5.6934,4.3764,0;0,4.2604,0;
Duplicates	ChEBI181416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181416.sdf