CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194484 (2537097)

Formula C₁₉H₁₁N₇

MW 337.34

InChIKey WGHZNZTZTWDXHT-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 2.09

logP 2.15

PSA 95.4

MR 97.0114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.76295

PM7_Total_Energy_ev -3780.60921

PM7_Electronic_Energy_ev -26972.82404

PM7_Dipole_Debye 1.37039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 367.41

PM7_COSMO_Volue_cubic_ang 387.48

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.589452768210231

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

SMILES C#Cc1cc(ncn1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N

Canonical_SMILES C#Cc1ncnc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,10,8,9,11,12,13,14,15,16,17,18,19,26,20,21,22,23,24,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:t1;;t3;;d5;;;;d7;;;s3s5d8;s2d9;s4s9;s6;s8d16;s7;;s10d19;d11s14;s11d15;d12s16;d18s19;s12s17s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;/rC:-6.0637,1.4833,0;-5.2006,1.9883,0;-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;-3.4656,1.9933,0;2.6423,3.9651,0;-3.4745,3.9982,0;3.2858,.5022,0;0,1.0058,0;-4.3375,2.4933,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;3.6241,4.1796,0;-4.3462,3.4983,0;-2.6026,3.4982,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-6.4953,1.2308,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;-3.4635,1.4933,0;2.3067,4.3357,0;-3.4745,4.4982,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5194484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.sdf

Formula	C₁₉H₁₁N₇
MW	337.34
InChIKey	WGHZNZTZTWDXHT-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	2.09
logP	2.15
PSA	95.4
MR	97.0114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.76295
PM7_Total_Energy_ev	-3780.60921
PM7_Electronic_Energy_ev	-26972.82404
PM7_Dipole_Debye	1.37039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	367.41
PM7_COSMO_Volue_cubic_ang	387.48
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.589452768210231
OPENEYE_Name	4-[6-[2-(6-ethynylpyrimidin-4-yl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine
SMILES	C#Cc1cc(ncn1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N
Canonical_SMILES	C#Cc1ncnc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C19H11N7/c1-2-14-10-15(23-11-22-14)5-3-13-4-6-16-17(9-13)26(12-24-16)18-7-8-21-19(20)25-18/h1,4,6-12H,(H2,20,21,25)/f/h20H2
InChI_3D	1S/C19H11N7/c1-2-14-10-15(23-11-22-14)5-3-13-4-6-16-17(9-13)26(12-24-16)18-7-8-21-19(20)25-18/h1,4,6-12H,(H2,20,21,25)
AuxInfo	1/1/N:1,2,3,5,4,6,7,10,8,9,11,12,13,14,15,16,17,18,19,26,20,21,22,23,24,25/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:t1;;t3;;d5;;;;d7;;;s3s5d8;s2d9;s4s9;s6;s8d16;s7;;s10d19;d11s14;s11d15;d12s16;d18s19;s12s17s18;s19;s1;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;/rC:-6.0637,1.4833,0;-5.2006,1.9883,0;-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;-3.4656,1.9933,0;2.6423,3.9651,0;-3.4745,3.9982,0;3.2858,.5022,0;0,1.0058,0;-4.3375,2.4933,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;3.6241,4.1796,0;-4.3462,3.4983,0;-2.6026,3.4982,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-6.4953,1.2308,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;-3.4635,1.4933,0;2.3067,4.3357,0;-3.4745,4.4982,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5194484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194484.sdf