CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190298 (2532495)

Formula C₁₀H₆ClN₅

MW 231.64

InChIKey LXPVLMCYPWKNBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.8639

PSA 56.49

MR 59.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.21545

PM7_Total_Energy_ev -2505.17214

PM7_Electronic_Energy_ev -14650.38688

PM7_Dipole_Debye 6.47454

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 230.5

PM7_COSMO_Volue_cubic_ang 242.57

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.6035

PM7_Electronigativity_ev 5.6035

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.978108735588496

OPENEYE_Name 5-(4-chloropyrimidin-2-yl)pyrrolo[3,2-d]pyrimidine

SMILES c1cnc(nc1Cl)n2ccc3c2cncn3

Canonical_SMILES Clc1ccnc(n1)n1ccc2c1cncn2

InChI 1/C10H6ClN5/c11-9-1-3-13-10(15-9)16-4-2-7-8(16)5-12-6-14-7/h1-6H

InChI_3D 1S/C10H6ClN5/c11-9-1-3-13-10(15-9)16-4-2-7-8(16)5-12-6-14-7/h1-6H

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,16,11,12,13,14,15/rA:22nCCCCCCCCCCNNNNNClHHHHHH/rB:;d1;;d2;;s2;d4s7;s1;;s4d6;s3d10;s6d7;d9s10;s5s8s10;s9;s1;s2;s3;s4;s5;s6;/rC:.9203,4.4899,0;;1.5949,3.7449,0;-1.8258,1.8263,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-.0567,4.2765,0;.309,2.5804,0;-2.6938,1.3184,0;1.2927,2.7865,0;-1.8258,-.1853,0;-.3656,3.3255,0;0,1.6294,0;-.7279,5.0178,0;1.0728,4.9661,0;.1545,-.4755,0;2.0834,3.8517,0;-1.8258,2.3263,0;1.092,.8148,0;-3.1265,.062,0;

Duplicates CHEMBL5190298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.sdf

Formula	C₁₀H₆ClN₅
MW	231.64
InChIKey	LXPVLMCYPWKNBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.8639
PSA	56.49
MR	59.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.21545
PM7_Total_Energy_ev	-2505.17214
PM7_Electronic_Energy_ev	-14650.38688
PM7_Dipole_Debye	6.47454
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	230.5
PM7_COSMO_Volue_cubic_ang	242.57
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.6035
PM7_Electronigativity_ev	5.6035
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.978108735588496
OPENEYE_Name	5-(4-chloropyrimidin-2-yl)pyrrolo[3,2-d]pyrimidine
SMILES	c1cnc(nc1Cl)n2ccc3c2cncn3
Canonical_SMILES	Clc1ccnc(n1)n1ccc2c1cncn2
InChI	1/C10H6ClN5/c11-9-1-3-13-10(15-9)16-4-2-7-8(16)5-12-6-14-7/h1-6H
InChI_3D	1S/C10H6ClN5/c11-9-1-3-13-10(15-9)16-4-2-7-8(16)5-12-6-14-7/h1-6H
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,16,11,12,13,14,15/rA:22nCCCCCCCCCCNNNNNClHHHHHH/rB:;d1;;d2;;s2;d4s7;s1;;s4d6;s3d10;s6d7;d9s10;s5s8s10;s9;s1;s2;s3;s4;s5;s6;/rC:.9203,4.4899,0;;1.5949,3.7449,0;-1.8258,1.8263,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-.0567,4.2765,0;.309,2.5804,0;-2.6938,1.3184,0;1.2927,2.7865,0;-1.8258,-.1853,0;-.3656,3.3255,0;0,1.6294,0;-.7279,5.0178,0;1.0728,4.9661,0;.1545,-.4755,0;2.0834,3.8517,0;-1.8258,2.3263,0;1.092,.8148,0;-3.1265,.062,0;
Duplicates	CHEMBL5190298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190298.sdf