CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192636 (2535044)

Formula C₂₀H₁₄N₄

MW 310.36

InChIKey HLVBWRMWFPBADJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.4578

PSA 35.64

MR 93.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.96643

PM7_Total_Energy_ev -3386.91895

PM7_Electronic_Energy_ev -23043.79286

PM7_Dipole_Debye 2.57137

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 351.95

PM7_COSMO_Volue_cubic_ang 373.03

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.606821410123967

OPENEYE_Name 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole

SMILES C(#Cc1ccc(cc1)n2ccnc2)c3ccc(cc3)n4ccnc4

Canonical_SMILES c1ncn(c1)c1ccc(cc1)C#Cc1ccc(cc1)n1cncc1

InChI 1/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H

InChI_3D 1S/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H

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/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)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;d11;d12;;;s1s3d4;s2s5d6;s7d8;s9d10;s11d15;s12d16;s13s15s19;s14s16s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:.4946,5.553,0;.493,6.553,0;1.3644,4.0568,0;-.3706,4.0542,0;-.3767,8.0492,0;1.3583,8.0518,0;1.3659,3.0516,0;-.3691,3.049,0;-.3783,9.0544,0;1.3567,9.057,0;;.9876,12.106,0;-.3065,.9519,0;1.2941,11.1541,0;1.3131,.9519,0;-.3255,11.1541,0;.4961,4.553,0;.4915,7.553,0;.4992,2.5426,0;.4884,9.5634,0;1.0014,0,0;-.0138,12.106,0;.5007,1.5426,0;.4869,10.5634,0;1.7966,4.3081,0;-.8037,4.3041,0;-.809,7.7979,0;1.7913,7.8019,0;1.8,2.8036,0;-.8025,2.7996,0;-.8124,9.3024,0;1.7901,9.3064,0;-.2944,-.4041,0;1.282,12.5101,0;-.7821,1.1062,0;1.7697,10.9998,0;1.7888,1.1058,0;-.8012,11.0002,0;

Duplicates CHEMBL5192636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.sdf

Formula	C₂₀H₁₄N₄
MW	310.36
InChIKey	HLVBWRMWFPBADJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.4578
PSA	35.64
MR	93.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.96643
PM7_Total_Energy_ev	-3386.91895
PM7_Electronic_Energy_ev	-23043.79286
PM7_Dipole_Debye	2.57137
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	351.95
PM7_COSMO_Volue_cubic_ang	373.03
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.606821410123967
OPENEYE_Name	1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole
SMILES	C(#Cc1ccc(cc1)n2ccnc2)c3ccc(cc3)n4ccnc4
Canonical_SMILES	c1ncn(c1)c1ccc(cc1)C#Cc1ccc(cc1)n1cncc1
InChI	1/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H
InChI_3D	1S/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H
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/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)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;;d11;d12;;;s1s3d4;s2s5d6;s7d8;s9d10;s11d15;s12d16;s13s15s19;s14s16s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:.4946,5.553,0;.493,6.553,0;1.3644,4.0568,0;-.3706,4.0542,0;-.3767,8.0492,0;1.3583,8.0518,0;1.3659,3.0516,0;-.3691,3.049,0;-.3783,9.0544,0;1.3567,9.057,0;;.9876,12.106,0;-.3065,.9519,0;1.2941,11.1541,0;1.3131,.9519,0;-.3255,11.1541,0;.4961,4.553,0;.4915,7.553,0;.4992,2.5426,0;.4884,9.5634,0;1.0014,0,0;-.0138,12.106,0;.5007,1.5426,0;.4869,10.5634,0;1.7966,4.3081,0;-.8037,4.3041,0;-.809,7.7979,0;1.7913,7.8019,0;1.8,2.8036,0;-.8025,2.7996,0;-.8124,9.3024,0;1.7901,9.3064,0;-.2944,-.4041,0;1.282,12.5101,0;-.7821,1.1062,0;1.7697,10.9998,0;1.7888,1.1058,0;-.8012,11.0002,0;
Duplicates	CHEMBL5192636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192636.sdf