CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196202 (2538956)

Formula C₁₉H₁₁N₇

MW 337.34

InChIKey WHGGGFMSJFAYSV-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.15

PSA 95.4

MR 97.0114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.51409

PM7_Total_Energy_ev -3780.46597

PM7_Electronic_Energy_ev -27007.43956

PM7_Dipole_Debye 4.42513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 367

PM7_COSMO_Volue_cubic_ang 387.11

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.353303360923

OPENEYE_Name 4-[6-[2-(4-ethynylpyrimidin-2-yl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine

SMILES C#Cc1ccnc(n1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N

Canonical_SMILES C#Cc1ccnc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C19H11N7/c1-2-14-7-9-21-17(24-14)6-4-13-3-5-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h1,3,5,7-12H,(H2,20,22,25)/f/h20H2

InChI_3D 1S/C19H11N7/c1-2-14-7-9-21-17(24-14)6-4-13-3-5-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h1,3,5,7-12H,(H2,20,22,25)

AuxInfo 1/1/N:1,2,5,3,6,4,7,8,10,11,9,12,13,14,16,17,15,18,19,26,20,21,22,23,24,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:t1;;t3;;d5;;;;d7;d8;;s3s5d9;s2s7;s4;s6;s9d16;s8;;s10d15;s11d19;d12s16;d14s15;d18s19;s12s17s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;/rC:-6.0637,1.478,0;-5.2006,1.983,0;-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;-4.346,3.488,0;2.3317,3.0092,0;.868,1.5137,0;-3.4785,3.9956,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-4.3375,2.488,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-2.6025,3.5032,0;3.6241,4.1796,0;2.6938,-.3126,0;-3.4699,1.9906,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-6.4953,1.2255,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7808,3.7348,0;1.8428,2.9045,0;.868,2.0137,0;-3.4829,4.4955,0;2.3067,4.3357,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5196202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.sdf

Formula	C₁₉H₁₁N₇
MW	337.34
InChIKey	WHGGGFMSJFAYSV-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.15
PSA	95.4
MR	97.0114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.51409
PM7_Total_Energy_ev	-3780.46597
PM7_Electronic_Energy_ev	-27007.43956
PM7_Dipole_Debye	4.42513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	367
PM7_COSMO_Volue_cubic_ang	387.11
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.353303360923
OPENEYE_Name	4-[6-[2-(4-ethynylpyrimidin-2-yl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine
SMILES	C#Cc1ccnc(n1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N
Canonical_SMILES	C#Cc1ccnc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C19H11N7/c1-2-14-7-9-21-17(24-14)6-4-13-3-5-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h1,3,5,7-12H,(H2,20,22,25)/f/h20H2
InChI_3D	1S/C19H11N7/c1-2-14-7-9-21-17(24-14)6-4-13-3-5-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h1,3,5,7-12H,(H2,20,22,25)
AuxInfo	1/1/N:1,2,5,3,6,4,7,8,10,11,9,12,13,14,16,17,15,18,19,26,20,21,22,23,24,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:t1;;t3;;d5;;;;d7;d8;;s3s5d9;s2s7;s4;s6;s9d16;s8;;s10d15;s11d19;d12s16;d14s15;d18s19;s12s17s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;/rC:-6.0637,1.478,0;-5.2006,1.983,0;-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;-4.346,3.488,0;2.3317,3.0092,0;.868,1.5137,0;-3.4785,3.9956,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-4.3375,2.488,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-2.6025,3.5032,0;3.6241,4.1796,0;2.6938,-.3126,0;-3.4699,1.9906,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-6.4953,1.2255,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7808,3.7348,0;1.8428,2.9045,0;.868,2.0137,0;-3.4829,4.4955,0;2.3067,4.3357,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5196202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196202.sdf