CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08527_t1 (8136)

Formula C₁₅H₁₂N₆O₃S

MW 356.36

InChIKey BMHIIUZLKDDAPX-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 3.1295

PSA 158.13

MR 89.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.08718

PM7_Total_Energy_ev -4179.99745

PM7_Electronic_Energy_ev -30278.03567

PM7_Dipole_Debye 10.51595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 332.12

PM7_COSMO_Volue_cubic_ang 372.59

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 4.419785888347364

OPENEYE_Name 1-(4-sulfamoylphenyl)-2~{H}-pyrazolo[3,4-e]indazole-3-carboxamide

SMILES c1cc2c(cnn2)c3c1c([nH]n3c4ccc(cc4)S(=O)(=O)N)C(=O)N

Canonical_SMILES NC(=O)c1[nH]n(c2c1ccc1c2cnn1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7,20H,(H2,16,22)(H2,17,23,24)/f/h16-17H2

InChI_3D 1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7,20H,(H2,16,22)(H2,17,23,24)

AuxInfo 1/1/N:3,4,5,6,1,2,7,12,13,8,9,10,14,11,15,20,21,16,18,17,19,22,23,24,25/E:(1,2)(3,4)(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7;s2s9;s8d9;s3d4;s5d6;d8;s14;d7;s14;d10s16;s11s12s17;s15;;d15;;;s13s21d23d24;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;/rC:2.5923,2.0818,0;1.584,2.0818,0;3.6452,-2.7936,0;1.9481,-2.4327,0;3.4361,-3.7768,0;1.7391,-3.416,0;.9156,-.4022,0;3.0937,1.2078,0;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.9001,-2.1265,0;2.482,-4.093,0;4.0799,.9981,0;4.823,1.6672,0;;4.1854,-.0047,0;.0999,.9951,0;3.2641,-.4148,0;5.7741,1.3582,0;2.0661,-6.0492,0;4.6151,2.6454,0;3.2522,-5.2791,0;1.2959,-4.8631,0;2.274,-5.0711,0;2.8429,2.5145,0;1.3344,2.5151,0;4.1205,-2.6384,0;1.5771,-2.0976,0;3.8087,-4.1103,0;1.2631,-3.569,0;1.0219,-.8908,0;4.6184,-.2547,0;5.8781,.8692,0;6.1457,1.6928,0;2.4376,-6.3838,0;1.5905,-6.2037,0;

Duplicates DB08527_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.sdf

Formula	C₁₅H₁₂N₆O₃S
MW	356.36
InChIKey	BMHIIUZLKDDAPX-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	3.1295
PSA	158.13
MR	89.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.08718
PM7_Total_Energy_ev	-4179.99745
PM7_Electronic_Energy_ev	-30278.03567
PM7_Dipole_Debye	10.51595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	332.12
PM7_COSMO_Volue_cubic_ang	372.59
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	4.419785888347364
OPENEYE_Name	1-(4-sulfamoylphenyl)-2~{H}-pyrazolo[3,4-e]indazole-3-carboxamide
SMILES	c1cc2c(cnn2)c3c1c([nH]n3c4ccc(cc4)S(=O)(=O)N)C(=O)N
Canonical_SMILES	NC(=O)c1[nH]n(c2c1ccc1c2cnn1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7,20H,(H2,16,22)(H2,17,23,24)/f/h16-17H2
InChI_3D	1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7,20H,(H2,16,22)(H2,17,23,24)
AuxInfo	1/1/N:3,4,5,6,1,2,7,12,13,8,9,10,14,11,15,20,21,16,18,17,19,22,23,24,25/E:(1,2)(3,4)(23,24)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7;s2s9;s8d9;s3d4;s5d6;d8;s14;d7;s14;d10s16;s11s12s17;s15;;d15;;;s13s21d23d24;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;/rC:2.5923,2.0818,0;1.584,2.0818,0;3.6452,-2.7936,0;1.9481,-2.4327,0;3.4361,-3.7768,0;1.7391,-3.416,0;.9156,-.4022,0;3.0937,1.2078,0;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.9001,-2.1265,0;2.482,-4.093,0;4.0799,.9981,0;4.823,1.6672,0;;4.1854,-.0047,0;.0999,.9951,0;3.2641,-.4148,0;5.7741,1.3582,0;2.0661,-6.0492,0;4.6151,2.6454,0;3.2522,-5.2791,0;1.2959,-4.8631,0;2.274,-5.0711,0;2.8429,2.5145,0;1.3344,2.5151,0;4.1205,-2.6384,0;1.5771,-2.0976,0;3.8087,-4.1103,0;1.2631,-3.569,0;1.0219,-.8908,0;4.6184,-.2547,0;5.8781,.8692,0;6.1457,1.6928,0;2.4376,-6.3838,0;1.5905,-6.2037,0;
Duplicates	DB08527_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08527_t1.sdf