CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190218 (2532399)

Formula C₁₃H₁₁N₃O

MW 225.25

InChIKey YNGAUCMIRCYCGZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.998

PSA 50.16

MR 66.2147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.53986

PM7_Total_Energy_ev -2598.328

PM7_Electronic_Energy_ev -16116.6096

PM7_Dipole_Debye 8.71161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 250.87

PM7_COSMO_Volue_cubic_ang 262.23

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.0089820620950984

OPENEYE_Name 6-(p-tolyl)-7~{H}-imidazo[1,2-a]pyrazin-8-one

SMILES c1cc(ccc1c2cn3ccnc3c(=O)[nH]2)C

Canonical_SMILES Cc1ccc(cc1)c1cn2ccnc2c(=O)[nH]1

InChI 1/C13H11N3O/c1-9-2-4-10(5-3-9)11-8-16-7-6-14-12(16)13(17)15-11/h2-8H,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H11N3O/c1-9-2-4-10(5-3-9)11-8-16-7-6-14-12(16)13(17)15-11/h2-8H,1H3,(H,15,17)

AuxInfo 1/1/N:13,3,4,1,2,5,6,10,8,7,11,9,12,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7d10;s9;s8;s5d9;s6s9s10;s11s12;d12;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s16;/rC:-2.3812,.3655,0;-1.5181,1.8706,0;-3.2532,.8656,0;-2.3901,2.3707,0;3.2858,-.5036,0;2.6938,.311,0;-1.5181,.8706,0;-3.2621,1.8707,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-4.1295,2.3682,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;.8674,-2.5037,0;-2.379,-.1345,0;-1.0854,2.1212,0;-3.6847,.6131,0;-2.3901,2.8707,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;-4.3783,1.9345,0;-3.8808,2.8019,0;-4.5633,2.6169,0;-.4327,-1.2564,0;

Duplicates CHEMBL5190218

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.sdf

Formula	C₁₃H₁₁N₃O
MW	225.25
InChIKey	YNGAUCMIRCYCGZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.998
PSA	50.16
MR	66.2147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.53986
PM7_Total_Energy_ev	-2598.328
PM7_Electronic_Energy_ev	-16116.6096
PM7_Dipole_Debye	8.71161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	250.87
PM7_COSMO_Volue_cubic_ang	262.23
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.0089820620950984
OPENEYE_Name	6-(p-tolyl)-7~{H}-imidazo[1,2-a]pyrazin-8-one
SMILES	c1cc(ccc1c2cn3ccnc3c(=O)[nH]2)C
Canonical_SMILES	Cc1ccc(cc1)c1cn2ccnc2c(=O)[nH]1
InChI	1/C13H11N3O/c1-9-2-4-10(5-3-9)11-8-16-7-6-14-12(16)13(17)15-11/h2-8H,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H11N3O/c1-9-2-4-10(5-3-9)11-8-16-7-6-14-12(16)13(17)15-11/h2-8H,1H3,(H,15,17)
AuxInfo	1/1/N:13,3,4,1,2,5,6,10,8,7,11,9,12,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7d10;s9;s8;s5d9;s6s9s10;s11s12;d12;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s16;/rC:-2.3812,.3655,0;-1.5181,1.8706,0;-3.2532,.8656,0;-2.3901,2.3707,0;3.2858,-.5036,0;2.6938,.311,0;-1.5181,.8706,0;-3.2621,1.8707,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-4.1295,2.3682,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;.8674,-2.5037,0;-2.379,-.1345,0;-1.0854,2.1212,0;-3.6847,.6131,0;-2.3901,2.8707,0;3.7858,-.5036,0;2.8483,.7865,0;.868,1.0079,0;-4.3783,1.9345,0;-3.8808,2.8019,0;-4.5633,2.6169,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5190218
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190218.sdf