CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188277 (2530246)

Formula C₁₁H₈N₄

MW 196.21

InChIKey QKHXCTJHIZNFNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.8155

PSA 43.6

MR 56.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.91997

PM7_Total_Energy_ev -2202.1487

PM7_Electronic_Energy_ev -12971.58665

PM7_Dipole_Debye 2.72327

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 214.53

PM7_COSMO_Volue_cubic_ang 223.88

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.422897805859424

OPENEYE_Name 1-pyrimidin-4-ylpyrrolo[3,2-b]pyridine

SMILES c1cc2c(ccn2c3ccncn3)nc1

Canonical_SMILES n1ccc(nc1)n1ccc2c1cccn2

InChI 1/C11H8N4/c1-2-10-9(13-5-1)4-7-15(10)11-3-6-12-8-14-11/h1-8H

InChI_3D 1S/C11H8N4/c1-2-10-9(13-5-1)4-7-15(10)11-3-6-12-8-14-11/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCNNNNHHHHHHHH/rB:d1;;;s1;d3;d4;;s4;s2d9;s3;s6d8;d5s9;s8d11;s7s10s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.868,.5079,0;2.3317,2.0034,0;2.6938,-1.3184,0;0,-1.0058,0;2.6423,2.9593,0;3.2858,-.5036,0;4.2922,2.4231,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;3.6241,3.1738,0;.868,-1.5037,0;3.9816,1.4672,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;1.8428,1.8987,0;2.8483,-1.7939,0;-.4327,-1.2564,0;2.3067,3.3299,0;3.7858,-.5036,0;4.7816,2.5256,0;

Duplicates CHEMBL5188277

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.sdf

Formula	C₁₁H₈N₄
MW	196.21
InChIKey	QKHXCTJHIZNFNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.8155
PSA	43.6
MR	56.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.91997
PM7_Total_Energy_ev	-2202.1487
PM7_Electronic_Energy_ev	-12971.58665
PM7_Dipole_Debye	2.72327
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	214.53
PM7_COSMO_Volue_cubic_ang	223.88
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.422897805859424
OPENEYE_Name	1-pyrimidin-4-ylpyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3ccncn3)nc1
Canonical_SMILES	n1ccc(nc1)n1ccc2c1cccn2
InChI	1/C11H8N4/c1-2-10-9(13-5-1)4-7-15(10)11-3-6-12-8-14-11/h1-8H
InChI_3D	1S/C11H8N4/c1-2-10-9(13-5-1)4-7-15(10)11-3-6-12-8-14-11/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCNNNNHHHHHHHH/rB:d1;;;s1;d3;d4;;s4;s2d9;s3;s6d8;d5s9;s8d11;s7s10s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.868,.5079,0;2.3317,2.0034,0;2.6938,-1.3184,0;0,-1.0058,0;2.6423,2.9593,0;3.2858,-.5036,0;4.2922,2.4231,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;3.6241,3.1738,0;.868,-1.5037,0;3.9816,1.4672,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;1.8428,1.8987,0;2.8483,-1.7939,0;-.4327,-1.2564,0;2.3067,3.3299,0;3.7858,-.5036,0;4.7816,2.5256,0;
Duplicates	CHEMBL5188277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188277.sdf