CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189875 (2532018)

Formula C₁₈H₁₈N₆

MW 318.38

InChIKey ZNVGOTOGWWWHMD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0759

PSA 72.28

MR 93.3927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.90508

PM7_Total_Energy_ev -3569.11195

PM7_Electronic_Energy_ev -27592.22286

PM7_Dipole_Debye 2.64182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 338.99

PM7_COSMO_Volue_cubic_ang 383.11

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.895147034905542

OPENEYE_Name 4-[5-methyl-1-[2-(p-tolyl)ethyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1cc(ccc1C)CCn2c(c(nn2)c3c4cc[nH]c4ncn3)C

Canonical_SMILES Cc1ccc(cc1)CCn1nnc(c1C)c1ncnc2c1cc[nH]2

InChI 1/C18H18N6/c1-12-3-5-14(6-4-12)8-10-24-13(2)16(22-23-24)17-15-7-9-19-18(15)21-11-20-17/h3-7,9,11H,8,10H2,1-2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H18N6/c1-12-3-5-14(6-4-12)8-10-24-13(2)16(22-23-24)17-15-7-9-19-18(15)21-11-20-17/h3-7,9,11H,8,10H2,1-2H3,(H,19,20,21)

AuxInfo 1/1/N:15,16,1,2,3,4,5,17,6,18,7,9,13,10,8,12,11,14,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s9;s13;s10;s17;d7s11;s7d14;s12;d21;s6s14;s13s18s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:-4.292,6.8939,0;-5.6927,5.8702,0;-3.6988,6.0824,0;-5.0996,5.0586,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-5.2859,6.7837,0;-4.0996,5.1606,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-5.876,7.5911,0;-4.2974,1.2421,0;-3.5095,4.3533,0;-2.9195,3.5459,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-4.0906,7.3516,0;-6.1899,5.8172,0;-3.2019,6.1376,0;-5.303,4.6019,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-6.2797,7.296,0;-5.4723,7.8861,0;-6.171,7.9947,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-3.1059,4.6483,0;-3.9132,4.0582,0;-3.3231,3.2509,0;-2.5158,3.841,0;.1545,-2.1049,0;

Duplicates CHEMBL5189875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.sdf

Formula	C₁₈H₁₈N₆
MW	318.38
InChIKey	ZNVGOTOGWWWHMD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0759
PSA	72.28
MR	93.3927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.90508
PM7_Total_Energy_ev	-3569.11195
PM7_Electronic_Energy_ev	-27592.22286
PM7_Dipole_Debye	2.64182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	338.99
PM7_COSMO_Volue_cubic_ang	383.11
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.895147034905542
OPENEYE_Name	4-[5-methyl-1-[2-(p-tolyl)ethyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1cc(ccc1C)CCn2c(c(nn2)c3c4cc[nH]c4ncn3)C
Canonical_SMILES	Cc1ccc(cc1)CCn1nnc(c1C)c1ncnc2c1cc[nH]2
InChI	1/C18H18N6/c1-12-3-5-14(6-4-12)8-10-24-13(2)16(22-23-24)17-15-7-9-19-18(15)21-11-20-17/h3-7,9,11H,8,10H2,1-2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H18N6/c1-12-3-5-14(6-4-12)8-10-24-13(2)16(22-23-24)17-15-7-9-19-18(15)21-11-20-17/h3-7,9,11H,8,10H2,1-2H3,(H,19,20,21)
AuxInfo	1/1/N:15,16,1,2,3,4,5,17,6,18,7,9,13,10,8,12,11,14,23,19,20,21,22,24/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s9;s13;s10;s17;d7s11;s7d14;s12;d21;s6s14;s13s18s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:-4.292,6.8939,0;-5.6927,5.8702,0;-3.6988,6.0824,0;-5.0996,5.0586,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-5.2859,6.7837,0;-4.0996,5.1606,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-5.876,7.5911,0;-4.2974,1.2421,0;-3.5095,4.3533,0;-2.9195,3.5459,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-4.0906,7.3516,0;-6.1899,5.8172,0;-3.2019,6.1376,0;-5.303,4.6019,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-6.2797,7.296,0;-5.4723,7.8861,0;-6.171,7.9947,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-3.1059,4.6483,0;-3.9132,4.0582,0;-3.3231,3.2509,0;-2.5158,3.841,0;.1545,-2.1049,0;
Duplicates	CHEMBL5189875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189875.sdf