CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188593 (102900)

Formula C₂₄H₂₁N₃

MW 351.45

InChIKey QHQSCKLPDVSEBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 7.1778

PSA 78.06

MR 115.963

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.14669

PM7_Total_Energy_ev -3789.72242

PM7_Electronic_Energy_ev -30226.14578

PM7_Dipole_Debye 0.19691

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 397.41

PM7_COSMO_Volue_cubic_ang 437.51

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -3.9855

PM7_Electronigativity_ev 3.9855

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 1.9274615034583182

OPENEYE_Name 4-[3,5-bis(4-aminophenyl)phenyl]aniline

SMILES c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)N)c4ccc(cc4)N)N

Canonical_SMILES Nc1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)N)c1ccc(cc1)N

InChI 1/C24H21N3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H,25-27H2

InChI_3D 1S/C24H21N3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H,25-27H2

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/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s14s16;s13d15s17;d14s15s18;s7d8;s9d10;s11d12;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.7372,-3.9988,0;2.6003,-2.4937,0;-2.6049,-2.509,0;-1.7352,-4.0103,0;-.8675,1.5027,0;.8675,1.5027,0;2.6091,-4.4989,0;3.4723,-2.9938,0;-3.4747,-3.0128,0;-2.605,-4.5141,0;.8653,-1.5013,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;1.7372,-2.9988,0;-1.7396,-3.0103,0;0,-1,0;.8697,-2.5013,0;-.8743,-2.509,0;0,2.0104,0;3.4811,-3.9989,0;-3.4792,-4.018,0;0,3.0104,0;4.3486,-4.4964,0;-4.3445,-4.5192,0;-1.3001,.2469,0;1.3001,.2469,0;1.3045,-4.2494,0;2.5981,-1.9937,0;-2.6049,-2.009,0;-1.3015,-4.259,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6091,-4.9989,0;3.9038,-2.7413,0;-3.9073,-2.7622,0;-2.6028,-5.0141,0;1.298,-1.2506,0;-1.3024,-1.2532,0;.0021,-3.5052,0;-.433,3.2604,0;.433,3.2604,0;4.35,-4.9964,0;4.7809,-4.2451,0;-4.7778,-4.2699,0;-4.3437,-5.0192,0;

Duplicates ChEBI188593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.sdf

Formula	C₂₄H₂₁N₃
MW	351.45
InChIKey	QHQSCKLPDVSEBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	7.1778
PSA	78.06
MR	115.963
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.14669
PM7_Total_Energy_ev	-3789.72242
PM7_Electronic_Energy_ev	-30226.14578
PM7_Dipole_Debye	0.19691
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	397.41
PM7_COSMO_Volue_cubic_ang	437.51
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-3.9855
PM7_Electronigativity_ev	3.9855
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	1.9274615034583182
OPENEYE_Name	4-[3,5-bis(4-aminophenyl)phenyl]aniline
SMILES	c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)N)c4ccc(cc4)N)N
Canonical_SMILES	Nc1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)N)c1ccc(cc1)N
InChI	1/C24H21N3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H,25-27H2
InChI_3D	1S/C24H21N3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H,25-27H2
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/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s14s16;s13d15s17;d14s15s18;s7d8;s9d10;s11d12;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.7372,-3.9988,0;2.6003,-2.4937,0;-2.6049,-2.509,0;-1.7352,-4.0103,0;-.8675,1.5027,0;.8675,1.5027,0;2.6091,-4.4989,0;3.4723,-2.9938,0;-3.4747,-3.0128,0;-2.605,-4.5141,0;.8653,-1.5013,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;1.7372,-2.9988,0;-1.7396,-3.0103,0;0,-1,0;.8697,-2.5013,0;-.8743,-2.509,0;0,2.0104,0;3.4811,-3.9989,0;-3.4792,-4.018,0;0,3.0104,0;4.3486,-4.4964,0;-4.3445,-4.5192,0;-1.3001,.2469,0;1.3001,.2469,0;1.3045,-4.2494,0;2.5981,-1.9937,0;-2.6049,-2.009,0;-1.3015,-4.259,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6091,-4.9989,0;3.9038,-2.7413,0;-3.9073,-2.7622,0;-2.6028,-5.0141,0;1.298,-1.2506,0;-1.3024,-1.2532,0;.0021,-3.5052,0;-.433,3.2604,0;.433,3.2604,0;4.35,-4.9964,0;4.7809,-4.2451,0;-4.7778,-4.2699,0;-4.3437,-5.0192,0;
Duplicates	ChEBI188593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188593.sdf