CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08791_t0 (8424)

Formula C₁₄H₁₀N₄O₅S

MW 346.32

InChIKey USLOIFPDNUDIEG-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 3.4761

PSA 153.09

MR 84.1394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.55783

PM7_Total_Energy_ev -4248.36339

PM7_Electronic_Energy_ev -30493.55082

PM7_Dipole_Debye 7.62564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 305.65

PM7_COSMO_Volue_cubic_ang 355.59

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -5.7665

PM7_Electronigativity_ev 5.7665

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 4.3359658690833225

OPENEYE_Name 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N

Canonical_SMILES NC(=O)c1cnc2c(c1)n(cc2)S(=O)(=O)c1ccccc1[N](=O)O

InChI 1/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)/f/h15H2

InChI_3D 1S/C14H11N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,12,11,13,14,17,15,16,18,20,19,21,22,23,24/E:(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:34nCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s7;s5;s6d10;d3;d4s12;s9;d7s10;s8s11;s14;s12;s18;d14;d18;;;s13s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:3.9332,5.1309,0;2.9544,4.9258,0;4.6045,4.3896,0;2.6438,3.9698,0;2.6938,-.3126,0;.868,1.5137,0;;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.2938,3.4336,0;3.3119,3.2189,0;-.8675,1.5033,0;.868,-.4979,0;2.6938,1.3168,0;-1.732,1.0008,0;5.4686,2.1366,0;5.1624,1.1846,0;-.8704,2.5033,0;6.4461,2.3473,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;4.0877,5.6064,0;2.6204,5.2979,0;5.0934,4.4943,0;2.1544,3.8673,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-1.7306,.5008,0;-2.1658,1.2495,0;

Duplicates DB08791_t0;DB08791_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.sdf

Formula	C₁₄H₁₀N₄O₅S
MW	346.32
InChIKey	USLOIFPDNUDIEG-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	3.4761
PSA	153.09
MR	84.1394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.55783
PM7_Total_Energy_ev	-4248.36339
PM7_Electronic_Energy_ev	-30493.55082
PM7_Dipole_Debye	7.62564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	305.65
PM7_COSMO_Volue_cubic_ang	355.59
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-5.7665
PM7_Electronigativity_ev	5.7665
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	4.3359658690833225
OPENEYE_Name	1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N
Canonical_SMILES	NC(=O)c1cnc2c(c1)n(cc2)S(=O)(=O)c1ccccc1[N](=O)O
InChI	1/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)/f/h15H2
InChI_3D	1S/C14H11N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,12,11,13,14,17,15,16,18,20,19,21,22,23,24/E:(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:34nCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s7;s5;s6d10;d3;d4s12;s9;d7s10;s8s11;s14;s12;s18;d14;d18;;;s13s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:3.9332,5.1309,0;2.9544,4.9258,0;4.6045,4.3896,0;2.6438,3.9698,0;2.6938,-.3126,0;.868,1.5137,0;;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.2938,3.4336,0;3.3119,3.2189,0;-.8675,1.5033,0;.868,-.4979,0;2.6938,1.3168,0;-1.732,1.0008,0;5.4686,2.1366,0;5.1624,1.1846,0;-.8704,2.5033,0;6.4461,2.3473,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;4.0877,5.6064,0;2.6204,5.2979,0;5.0934,4.4943,0;2.1544,3.8673,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-1.7306,.5008,0;-2.1658,1.2495,0;
Duplicates	DB08791_t0;DB08791_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08791_t0.sdf