CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102816_m2_t1 (2931)

Formula C₂₀H₁₈N₅

MW 328.4

InChIKey NUFZONBVHGGILZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.1097

PSA 46.64

MR 99.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 310.79479

PM7_Total_Energy_ev -3620.97401

PM7_Electronic_Energy_ev -27051.01693

PM7_Dipole_Debye 16.72795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -4.887

PM7_COSMO_Area_square_ang 367.29

PM7_COSMO_Volue_cubic_ang 402.11

PM7_Electron_Affinity_ev 4.887

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -8.1805

PM7_Electronigativity_ev 8.1805

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 10.159492978594201

OPENEYE_Name (~{E})-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methyl-(2-pyridyl)diazene

SMILES c1ccnc(c1)N=NCc2ccc(cc2)c3c[n+]4c(n3C)cccc4

Canonical_SMILES Cn1c(c[n+]2c1cccc2)c1ccc(cc1)C/N=N/c1ccccn1

InChI 1/C20H18N5/c1-24-18(15-25-13-5-3-7-20(24)25)17-10-8-16(9-11-17)14-22-23-19-6-2-4-12-21-19/h2-13,15H,14H2,1H3/q+1

InChI_3D 1S/C20H18N5/c1-24-18(15-25-13-5-3-7-20(24)25)17-10-8-16(9-11-17)14-22-23-19-6-2-4-12-21-19/h2-13,15H,14H2,1H3/q+1/b23-22+

AuxInfo 1/0/N:20,1,16,2,17,7,15,5,6,3,4,8,18,19,9,11,10,12,13,14,21,22,25,24,23/E:(8,9)(10,11)/CRV:25+1/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9s10;d7;;d14;s15;d16;s17;s11;;d8s13;s19;s9s14d18;s12s14s20;s13w22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:11.2962,1.2349,0;11.8013,.3719,0;4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;10.2961,1.2348,0;11.3013,-.5002,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;9.7961,.3628,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;3.0029,1.262,0;10.2962,-.5091,0;8.2962,-.5033,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;11.5449,1.6687,0;12.3013,.3741,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;10.0455,1.6675,0;11.5539,-.9317,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.2962,-.0034,0;7.2962,-1.0034,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;

Duplicates CHEMBL102816_m2_t1;CHEMBL1179858_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.sdf

Formula	C₂₀H₁₈N₅
MW	328.4
InChIKey	NUFZONBVHGGILZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.1097
PSA	46.64
MR	99.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	310.79479
PM7_Total_Energy_ev	-3620.97401
PM7_Electronic_Energy_ev	-27051.01693
PM7_Dipole_Debye	16.72795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-4.887
PM7_COSMO_Area_square_ang	367.29
PM7_COSMO_Volue_cubic_ang	402.11
PM7_Electron_Affinity_ev	4.887
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-8.1805
PM7_Electronigativity_ev	8.1805
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	10.159492978594201
OPENEYE_Name	(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methyl-(2-pyridyl)diazene
SMILES	c1ccnc(c1)N=NCc2ccc(cc2)c3c[n+]4c(n3C)cccc4
Canonical_SMILES	Cn1c(c[n+]2c1cccc2)c1ccc(cc1)C/N=N/c1ccccn1
InChI	1/C20H18N5/c1-24-18(15-25-13-5-3-7-20(24)25)17-10-8-16(9-11-17)14-22-23-19-6-2-4-12-21-19/h2-13,15H,14H2,1H3/q+1
InChI_3D	1S/C20H18N5/c1-24-18(15-25-13-5-3-7-20(24)25)17-10-8-16(9-11-17)14-22-23-19-6-2-4-12-21-19/h2-13,15H,14H2,1H3/q+1/b23-22+
AuxInfo	1/0/N:20,1,16,2,17,7,15,5,6,3,4,8,18,19,9,11,10,12,13,14,21,22,25,24,23/E:(8,9)(10,11)/CRV:25+1/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9s10;d7;;d14;s15;d16;s17;s11;;d8s13;s19;s9s14d18;s12s14s20;s13w22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:11.2962,1.2349,0;11.8013,.3719,0;4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;10.2961,1.2348,0;11.3013,-.5002,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;9.7961,.3628,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;3.0029,1.262,0;10.2962,-.5091,0;8.2962,-.5033,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;11.5449,1.6687,0;12.3013,.3741,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;10.0455,1.6675,0;11.5539,-.9317,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.2962,-.0034,0;7.2962,-1.0034,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;
Duplicates	CHEMBL102816_m2_t1;CHEMBL1179858_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t1.sdf