CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195189_t0 (108377)

Formula C₁₀H₈N₂O₄S₂

MW 284.3

InChIKey IDPCCZAHFVRMNJ-POJZKQBZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.8539

PSA 138.93

MR 71.3065

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.11204

PM7_Total_Energy_ev -3242.54484

PM7_Electronic_Energy_ev -19219.91063

PM7_Dipole_Debye 21.67827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.637

PM7_LUMO_Energy_ev 4.74

PM7_COSMO_Area_square_ang 274.46

PM7_COSMO_Volue_cubic_ang 300.69

PM7_Electron_Affinity_ev -4.74

PM7_Ionization_Energy_ev 0.637

PM7_Energy_Gap_ev 5.377

PM7_Global_Hardness_ev 2.6885

PM7_Global_Softness_ev 0.3719546215361726

PM7_Chemical_Potential_ev 2.0515

PM7_Electronigativity_ev -2.0515

PM7_Back_Donation_Energy_ev -0.672125

PM7_Electrophilicity_ev 0.7827138274130556

OPENEYE_Name (1~{Z})-2-(1~{H}-indol-3-yl)-~{N}-sulfonatooxy-ethanimidothioate

SMILES c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)[O-])[S-]

Canonical_SMILES S/C(=NOS(=O)(=O)O)/Cc1c[nH]c2c1cccc2

InChI 1/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/p-2/fC10H8N2O4S2/q-2

InChI_3D 1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,12,11,13,14,15,16,17,18/E:(13,14,15)/F:m/E:m/CRV:18.6/rA:26nCCCCCCCCCCNNO-OOOS-SHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;w9;s5s8;;;;s11;s9;s13d14d15s16;s1;s2;s3;s4;s5;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.5551,-3.7896,0;5.369,-4.5598,0;5.7849,-2.6035,0;4.5988,-3.3737,0;2.6426,-2.9578,0;5.577,-3.5816,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates ChEBI195189_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.sdf

Formula	C₁₀H₈N₂O₄S₂
MW	284.3
InChIKey	IDPCCZAHFVRMNJ-POJZKQBZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.8539
PSA	138.93
MR	71.3065
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.11204
PM7_Total_Energy_ev	-3242.54484
PM7_Electronic_Energy_ev	-19219.91063
PM7_Dipole_Debye	21.67827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.637
PM7_LUMO_Energy_ev	4.74
PM7_COSMO_Area_square_ang	274.46
PM7_COSMO_Volue_cubic_ang	300.69
PM7_Electron_Affinity_ev	-4.74
PM7_Ionization_Energy_ev	0.637
PM7_Energy_Gap_ev	5.377
PM7_Global_Hardness_ev	2.6885
PM7_Global_Softness_ev	0.3719546215361726
PM7_Chemical_Potential_ev	2.0515
PM7_Electronigativity_ev	-2.0515
PM7_Back_Donation_Energy_ev	-0.672125
PM7_Electrophilicity_ev	0.7827138274130556
OPENEYE_Name	(1~{Z})-2-(1~{H}-indol-3-yl)-~{N}-sulfonatooxy-ethanimidothioate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)[O-])[S-]
Canonical_SMILES	S/C(=NOS(=O)(=O)O)/Cc1c[nH]c2c1cccc2
InChI	1/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/p-2/fC10H8N2O4S2/q-2
InChI_3D	1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,12,11,13,14,15,16,17,18/E:(13,14,15)/F:m/E:m/CRV:18.6/rA:26nCCCCCCCCCCNNO-OOOS-SHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;w9;s5s8;;;;s11;s9;s13d14d15s16;s1;s2;s3;s4;s5;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.5551,-3.7896,0;5.369,-4.5598,0;5.7849,-2.6035,0;4.5988,-3.3737,0;2.6426,-2.9578,0;5.577,-3.5816,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	ChEBI195189_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195189_t0.sdf