CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190943 (2533206)

Formula C₁₃H₁₃N₅

MW 239.28

InChIKey GRNOVSIBVQFUCY-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5413

PSA 69.62

MR 70.8374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.22952

PM7_Total_Energy_ev -2702.25179

PM7_Electronic_Energy_ev -18066.89291

PM7_Dipole_Debye 3.71633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 267.85

PM7_COSMO_Volue_cubic_ang 285.22

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.0259013223552893

OPENEYE_Name 4-(6-ethylbenzimidazol-1-yl)pyrimidin-2-amine

SMILES c1cc2c(cc1CC)n(cn2)c3ccnc(n3)N

Canonical_SMILES CCc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C13H13N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h3-8H,2H2,1H3,(H2,14,15,17)/f/h14H2

InChI_3D 1S/C13H13N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h3-8H,2H2,1H3,(H2,14,15,17)

AuxInfo 1/1/N:12,13,1,2,3,5,4,6,7,8,9,10,11,18,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;s7s12;s5d11;d6s8;d10s11;s6s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s18;s18;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-1.735,2.0008,0;-.8675,1.5033,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;-.6187,1.937,0;-1.1162,1.0695,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5190943

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.sdf

Formula	C₁₃H₁₃N₅
MW	239.28
InChIKey	GRNOVSIBVQFUCY-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5413
PSA	69.62
MR	70.8374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.22952
PM7_Total_Energy_ev	-2702.25179
PM7_Electronic_Energy_ev	-18066.89291
PM7_Dipole_Debye	3.71633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	267.85
PM7_COSMO_Volue_cubic_ang	285.22
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.0259013223552893
OPENEYE_Name	4-(6-ethylbenzimidazol-1-yl)pyrimidin-2-amine
SMILES	c1cc2c(cc1CC)n(cn2)c3ccnc(n3)N
Canonical_SMILES	CCc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C13H13N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h3-8H,2H2,1H3,(H2,14,15,17)/f/h14H2
InChI_3D	1S/C13H13N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h3-8H,2H2,1H3,(H2,14,15,17)
AuxInfo	1/1/N:12,13,1,2,3,5,4,6,7,8,9,10,11,18,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;s7s12;s5d11;d6s8;d10s11;s6s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s18;s18;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-1.735,2.0008,0;-.8675,1.5033,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;-.6187,1.937,0;-1.1162,1.0695,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5190943
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190943.sdf