CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108015_t0 (8580)

Formula C₉H₁₂N₂O₅S₂

MW 292.32

InChIKey SFAAYTTWBINRON-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 2.9124

PSA 163.73

MR 67.1747

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.02628

PM7_Total_Energy_ev -3466.6302

PM7_Electronic_Energy_ev -20694.08845

PM7_Dipole_Debye 6.77964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 286.53

PM7_COSMO_Volue_cubic_ang 308.14

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 4.009741663384535

OPENEYE_Name 4-(3-hydroxypropylsulfanyl)-3-nitro-benzenesulfonamide

SMILES c1cc(cc(c1SCCCO)[N+](=O)[O-])S(=O)(=O)N

Canonical_SMILES OCCCSc1ccc(cc1[N](=O)O)S(=O)(=O)N

InChI 1/C9H12N2O5S2/c10-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2,(H2,10,15,16)/f/h10H2

InChI_3D 1S/C9H13N2O5S2/c10-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,10,15,16)

AuxInfo 1/1/N:7,2,1,8,9,3,6,4,5,10,11,16,12,13,14,15,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:11.5,18.6/rA:30nCCCCCCCCCNN+O-OOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s7;;s4;s11;d11;;;s8;s5s9;s6s10d14d15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-3.4641,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;-3.8971,-2.75,0;

Duplicates CHEMBL108015_t0;CHEMBL108015_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.sdf

Formula	C₉H₁₂N₂O₅S₂
MW	292.32
InChIKey	SFAAYTTWBINRON-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	2.9124
PSA	163.73
MR	67.1747
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.02628
PM7_Total_Energy_ev	-3466.6302
PM7_Electronic_Energy_ev	-20694.08845
PM7_Dipole_Debye	6.77964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	286.53
PM7_COSMO_Volue_cubic_ang	308.14
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	4.009741663384535
OPENEYE_Name	4-(3-hydroxypropylsulfanyl)-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1SCCCO)[N+](=O)[O-])S(=O)(=O)N
Canonical_SMILES	OCCCSc1ccc(cc1[N](=O)O)S(=O)(=O)N
InChI	1/C9H12N2O5S2/c10-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2,(H2,10,15,16)/f/h10H2
InChI_3D	1S/C9H13N2O5S2/c10-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)11(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,10,15,16)
AuxInfo	1/1/N:7,2,1,8,9,3,6,4,5,10,11,16,12,13,14,15,17,18/E:(13,14)(15,16)/F:m/E:m/CRV:11.5,18.6/rA:30nCCCCCCCCCNN+O-OOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;s7;;s4;s11;d11;;;s8;s5s9;s6s10d14d15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-3.4641,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;-3.8971,-2.75,0;
Duplicates	CHEMBL108015_t0;CHEMBL108015_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108015_t0.sdf