CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102816_m2_t0 (2930)

Formula C₂₀H₁₈N₅

MW 328.4

InChIKey HWZLQGVCZWEZPU-MPIMZMORNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.1399

PSA 46.62

MR 101.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 296.61855

PM7_Total_Energy_ev -3621.58972

PM7_Electronic_Energy_ev -26834.86885

PM7_Dipole_Debye 18.53294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -4.548

PM7_COSMO_Area_square_ang 367.47

PM7_COSMO_Volue_cubic_ang 398.8

PM7_Electron_Affinity_ev 4.548

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 5.998

PM7_Global_Hardness_ev 2.999

PM7_Global_Softness_ev 0.33344448149383127

PM7_Chemical_Potential_ev -7.547

PM7_Electronigativity_ev 7.547

PM7_Back_Donation_Energy_ev -0.74975

PM7_Electrophilicity_ev 9.49603351117039

OPENEYE_Name ~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]pyridin-2-amine

SMILES c1ccnc(c1)NN=Cc2ccc(cc2)c3cn4c([n+]3C)cccc4

Canonical_SMILES Cn1c(cn2c1cccc2)c1ccc(cc1)/C=N/Nc1ccccn1

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/h2-15H,1H3,(H,21,23)/q+1/f/h23H

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/h2-15H,1H3,(H,21,23)/b22-14+

AuxInfo 1/1/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)/F:m/E:m/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9s10;d7;;s14;d15;s16;d17;s11;;d8s13;w19;s9s14s18;s12d14s20;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s20;s25;/rC:9.2908,2.9639,0;10.2908,2.9698,0;4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;8.7909,2.0978,0;10.796,2.1008,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;9.2961,1.2288,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;3.0029,1.262,0;10.3012,1.2259,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;9.0395,3.3962,0;10.5389,3.404,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;8.2909,2.097,0;11.296,2.1038,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.0462,-.0703,0;

Duplicates CHEMBL102816_m2_t0;CHEMBL1179858_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.sdf

Formula	C₂₀H₁₈N₅
MW	328.4
InChIKey	HWZLQGVCZWEZPU-MPIMZMORNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.1399
PSA	46.62
MR	101.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	296.61855
PM7_Total_Energy_ev	-3621.58972
PM7_Electronic_Energy_ev	-26834.86885
PM7_Dipole_Debye	18.53294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-4.548
PM7_COSMO_Area_square_ang	367.47
PM7_COSMO_Volue_cubic_ang	398.8
PM7_Electron_Affinity_ev	4.548
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	5.998
PM7_Global_Hardness_ev	2.999
PM7_Global_Softness_ev	0.33344448149383127
PM7_Chemical_Potential_ev	-7.547
PM7_Electronigativity_ev	7.547
PM7_Back_Donation_Energy_ev	-0.74975
PM7_Electrophilicity_ev	9.49603351117039
OPENEYE_Name	~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]pyridin-2-amine
SMILES	c1ccnc(c1)NN=Cc2ccc(cc2)c3cn4c([n+]3C)cccc4
Canonical_SMILES	Cn1c(cn2c1cccc2)c1ccc(cc1)/C=N/Nc1ccccn1
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/h2-15H,1H3,(H,21,23)/q+1/f/h23H
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/h2-15H,1H3,(H,21,23)/b22-14+
AuxInfo	1/1/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)/F:m/E:m/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9s10;d7;;s14;d15;s16;d17;s11;;d8s13;w19;s9s14s18;s12d14s20;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s20;s25;/rC:9.2908,2.9639,0;10.2908,2.9698,0;4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;8.7909,2.0978,0;10.796,2.1008,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;9.2961,1.2288,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2962,-.5034,0;3.0029,1.262,0;10.3012,1.2259,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;9.0395,3.3962,0;10.5389,3.404,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;8.2909,2.097,0;11.296,2.1038,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.0462,-.0703,0;
Duplicates	CHEMBL102816_m2_t0;CHEMBL1179858_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102816_m2_t0.sdf