CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196293 (2539060)

Formula C₁₇H₁₆N₆O₂S

MW 368.41

InChIKey UFBMAPZTSIWVMP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 3.0574

PSA 114.8

MR 96.7137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.15171

PM7_Total_Energy_ev -4186.25394

PM7_Electronic_Energy_ev -31655.07586

PM7_Dipole_Debye 4.12787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 360.47

PM7_COSMO_Volue_cubic_ang 407.39

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.1428941486690105

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

SMILES c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)S(=O)(=O)C

Canonical_SMILES Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C17H16N6O2S/c1-11-15(16-14-7-8-18-17(14)20-10-19-16)21-22-23(11)9-12-3-5-13(6-4-12)26(2,24)25/h3-8,10H,9H2,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H16N6O2S/c1-11-15(16-14-7-8-18-17(14)20-10-19-16)21-22-23(11)9-12-3-5-13(6-4-12)26(2,24)25/h3-8,10H,9H2,1-2H3,(H,18,19,20)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,17,7,13,9,10,8,12,11,14,22,18,19,20,21,23,24,25,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;;s9;d7s11;s7d14;s12;d20;s6s14;s13s17s21;;;s10s16d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-5.876,7.5911,0;-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;-6.0933,6.1936,0;-4.4786,7.3738,0;-5.2859,6.7837,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-6.2797,7.296,0;-5.4723,7.8861,0;-6.171,7.9947,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;

Duplicates CHEMBL5196293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.sdf

Formula	C₁₇H₁₆N₆O₂S
MW	368.41
InChIKey	UFBMAPZTSIWVMP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	3.0574
PSA	114.8
MR	96.7137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.15171
PM7_Total_Energy_ev	-4186.25394
PM7_Electronic_Energy_ev	-31655.07586
PM7_Dipole_Debye	4.12787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	360.47
PM7_COSMO_Volue_cubic_ang	407.39
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.1428941486690105
OPENEYE_Name	4-[5-methyl-1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)S(=O)(=O)C
Canonical_SMILES	Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C17H16N6O2S/c1-11-15(16-14-7-8-18-17(14)20-10-19-16)21-22-23(11)9-12-3-5-13(6-4-12)26(2,24)25/h3-8,10H,9H2,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H16N6O2S/c1-11-15(16-14-7-8-18-17(14)20-10-19-16)21-22-23(11)9-12-3-5-13(6-4-12)26(2,24)25/h3-8,10H,9H2,1-2H3,(H,18,19,20)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,17,7,13,9,10,8,12,11,14,22,18,19,20,21,23,24,25,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;;s9;d7s11;s7d14;s12;d20;s6s14;s13s17s21;;;s10s16d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-5.876,7.5911,0;-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;-6.0933,6.1936,0;-4.4786,7.3738,0;-5.2859,6.7837,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-6.2797,7.296,0;-5.4723,7.8861,0;-6.171,7.9947,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;
Duplicates	CHEMBL5196293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196293.sdf