CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08729 (8352)

Formula C₁₅H₁₉N₅O₄S₂

MW 397.47

InChIKey FENWRHVHBZQJGW-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.1648

PSA 169.58

MR 99.5971

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.2561

PM7_Total_Energy_ev -4563.0228

PM7_Electronic_Energy_ev -35712.51362

PM7_Dipole_Debye 1.55197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 375.38

PM7_COSMO_Volue_cubic_ang 435.1

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.3884676409185803

OPENEYE_Name 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-5-yl)thiophene-2-sulfonamide

SMILES c1c(c(sc1S(=O)(=O)N)OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C

Canonical_SMILES CCCc1nn(c2c1nc([nH]c2=O)c1cc(sc1OCC)S(=O)(=O)N)C

InChI 1/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)/f/h18H,16H2

InChI_3D 1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)

AuxInfo 1/1/N:10,11,12,14,15,13,1,2,5,7,3,4,8,9,6,20,17,19,16,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;d2;d1;s2;s4;;;;s5;s10s13;s11;d5;s3d8;s4s12s16;s8s9;;d9;;;s6s15;s6s7;s7s20d22d23;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s20;/rC:-2.6483,-1.6077,0;-1.7333,-2.0149,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-1.8354,-3.0113,0;-3.3153,-2.3527,0;-.868,-1.5137,0;;4.0369,-2.1594,0;-1.5039,-5.6362,0;2.1349,.7541,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-1.2976,-4.6577,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-5.3043,-2.1432,0;0,1,0;-4.2051,-1.2535,0;-4.4145,-3.2425,0;-1.0912,-3.6792,0;-2.8179,-3.2207,0;-4.3098,-2.248,0;-2.753,-1.1188,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.0147,-5.7393,0;-1.9931,-5.533,0;-1.6071,-6.1254,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.8083,-4.7609,0;-1.7868,-4.5545,0;-1.3017,-.2592,0;-5.5076,-1.6864,0;-5.5983,-2.5477,0;

Duplicates DB08729

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.sdf

Formula	C₁₅H₁₉N₅O₄S₂
MW	397.47
InChIKey	FENWRHVHBZQJGW-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.1648
PSA	169.58
MR	99.5971
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.2561
PM7_Total_Energy_ev	-4563.0228
PM7_Electronic_Energy_ev	-35712.51362
PM7_Dipole_Debye	1.55197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	375.38
PM7_COSMO_Volue_cubic_ang	435.1
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.3884676409185803
OPENEYE_Name	5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-5-yl)thiophene-2-sulfonamide
SMILES	c1c(c(sc1S(=O)(=O)N)OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C
Canonical_SMILES	CCCc1nn(c2c1nc([nH]c2=O)c1cc(sc1OCC)S(=O)(=O)N)C
InChI	1/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)/f/h18H,16H2
InChI_3D	1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
AuxInfo	1/1/N:10,11,12,14,15,13,1,2,5,7,3,4,8,9,6,20,17,19,16,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;d2;d1;s2;s4;;;;s5;s10s13;s11;d5;s3d8;s4s12s16;s8s9;;d9;;;s6s15;s6s7;s7s20d22d23;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s20;/rC:-2.6483,-1.6077,0;-1.7333,-2.0149,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-1.8354,-3.0113,0;-3.3153,-2.3527,0;-.868,-1.5137,0;;4.0369,-2.1594,0;-1.5039,-5.6362,0;2.1349,.7541,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-1.2976,-4.6577,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-5.3043,-2.1432,0;0,1,0;-4.2051,-1.2535,0;-4.4145,-3.2425,0;-1.0912,-3.6792,0;-2.8179,-3.2207,0;-4.3098,-2.248,0;-2.753,-1.1188,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.0147,-5.7393,0;-1.9931,-5.533,0;-1.6071,-6.1254,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.8083,-4.7609,0;-1.7868,-4.5545,0;-1.3017,-.2592,0;-5.5076,-1.6864,0;-5.5983,-2.5477,0;
Duplicates	DB08729
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08729.sdf