CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04394_t0 (4709)

Formula C₁₀H₁₁N₃O₅S

MW 285.27

InChIKey FPCPYSKJIRSWIG-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP 2.6297

PSA 138.51

MR 69.5199

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.24494

PM7_Total_Energy_ev -3585.47787

PM7_Electronic_Energy_ev -22823.39094

PM7_Dipole_Debye 7.48687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 265.85

PM7_COSMO_Volue_cubic_ang 295.41

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.658898687180706

OPENEYE_Name 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

SMILES c1cc(cc(c1N2C(=O)CCC2)[N+](=O)[O-])S(=O)(=O)N

Canonical_SMILES O=C1CCCN1c1ccc(cc1[N](=O)O)S(=O)(=O)N

InChI 1/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)/f/h11H2

InChI_3D 1S/C10H12N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H,15,16)(H2,11,17,18)

AuxInfo 1/1/N:9,8,2,1,10,3,6,4,5,7,12,11,13,15,14,16,17,18,19/E:(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;s9;s4s7s10;;s5;s13;d7;d13;;;s6s12d17d18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.3649,3.7914,0;1.3633,4.7966,0;-.3717,4.794,0;.4981,3.2926,0;-.3701,3.7888,0;.4951,5.303,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;.492,7.303,0;-1.2347,3.2862,0;-2.1022,3.7836,0;-1.2577,1.2604,0;-1.2317,2.2862,0;1.4935,6.3045,0;-.5065,6.3015,0;.4935,6.303,0;1.7979,3.5415,0;1.7967,5.046,0;-.8058,5.042,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9246,7.5537,0;.0586,7.5523,0;

Duplicates DB04394_t0;DB04394_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.sdf

Formula	C₁₀H₁₁N₃O₅S
MW	285.27
InChIKey	FPCPYSKJIRSWIG-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	2.6297
PSA	138.51
MR	69.5199
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.24494
PM7_Total_Energy_ev	-3585.47787
PM7_Electronic_Energy_ev	-22823.39094
PM7_Dipole_Debye	7.48687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	265.85
PM7_COSMO_Volue_cubic_ang	295.41
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.658898687180706
OPENEYE_Name	3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILES	c1cc(cc(c1N2C(=O)CCC2)[N+](=O)[O-])S(=O)(=O)N
Canonical_SMILES	O=C1CCCN1c1ccc(cc1[N](=O)O)S(=O)(=O)N
InChI	1/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)/f/h11H2
InChI_3D	1S/C10H12N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H,15,16)(H2,11,17,18)
AuxInfo	1/1/N:9,8,2,1,10,3,6,4,5,7,12,11,13,15,14,16,17,18,19/E:(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s8;s9;s4s7s10;;s5;s13;d7;d13;;;s6s12d17d18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.3649,3.7914,0;1.3633,4.7966,0;-.3717,4.794,0;.4981,3.2926,0;-.3701,3.7888,0;.4951,5.303,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;.492,7.303,0;-1.2347,3.2862,0;-2.1022,3.7836,0;-1.2577,1.2604,0;-1.2317,2.2862,0;1.4935,6.3045,0;-.5065,6.3015,0;.4935,6.303,0;1.7979,3.5415,0;1.7967,5.046,0;-.8058,5.042,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9246,7.5537,0;.0586,7.5523,0;
Duplicates	DB04394_t0;DB04394_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04394_t0.sdf