CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31695_m1_t0 (9686)

Formula C₁₆H₈N₂O₈S₂

MW 420.37

InChIKey CFZXDJWFRVEWSR-DPXXOHNONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP 3.7458

PSA 183.7

MR 101.042

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.99508

PM7_Total_Energy_ev -5163.56087

PM7_Electronic_Energy_ev -35379.15011

PM7_Dipole_Debye 0.18081

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.816

PM7_LUMO_Energy_ev 2.693

PM7_COSMO_Area_square_ang 359.49

PM7_COSMO_Volue_cubic_ang 399.31

PM7_Electron_Affinity_ev -2.693

PM7_Ionization_Energy_ev 3.816

PM7_Energy_Gap_ev 6.509

PM7_Global_Hardness_ev 3.2545

PM7_Global_Softness_ev 0.30726686126901215

PM7_Chemical_Potential_ev -0.5615

PM7_Electronigativity_ev 0.5615

PM7_Back_Donation_Energy_ev -0.813625

PM7_Electrophilicity_ev 0.048437893685666

OPENEYE_Name (2~{E})-3-oxo-2-(3-oxo-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate

SMILES c1cc(cc2c1NC(=C3C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-]

Canonical_SMILES O=C1/C(=C/2Nc3c(C2=O)cc(cc3)S(=O)(=O)O)/Nc2c1cc(cc2)S(=O)(=O)O

InChI 1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/p-2/fC16H8N2O8S2/q-2

InChI_3D 1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+

AuxInfo 1/1/N:3,4,1,2,5,6,11,12,7,8,9,10,15,16,13,14,17,18,21,22,19,23,24,20,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24,25,26)(27,28)/gE:(1,2)/F:m/E:m/CRV:27.6,28.6/rA:36nCCCCCCCCCCCCCCCCNNO-O-OOOOOOSSHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;s14w15;s9s15;s10s16;;;d13;d14;;;;;s11s19d23d24;s12s20d25d26;s1;s2;s3;s4;s5;s6;s17;s18;/rC:.868,1.5138,0;6.7036,-.5091,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;;7.5716,1.0047,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;-1.7306,-1.0025,0;9.3022,2.0072,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.9357,2.3712,0;8.9382,.6406,0;-.8653,-.5013,0;8.4369,1.5059,0;.868,2.0138,0;6.7036,-1.0091,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;2.8483,1.7924,0;4.7233,-.7878,0;

Duplicates ChEBI31695_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.sdf

Formula	C₁₆H₈N₂O₈S₂
MW	420.37
InChIKey	CFZXDJWFRVEWSR-DPXXOHNONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	3.7458
PSA	183.7
MR	101.042
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.99508
PM7_Total_Energy_ev	-5163.56087
PM7_Electronic_Energy_ev	-35379.15011
PM7_Dipole_Debye	0.18081
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.816
PM7_LUMO_Energy_ev	2.693
PM7_COSMO_Area_square_ang	359.49
PM7_COSMO_Volue_cubic_ang	399.31
PM7_Electron_Affinity_ev	-2.693
PM7_Ionization_Energy_ev	3.816
PM7_Energy_Gap_ev	6.509
PM7_Global_Hardness_ev	3.2545
PM7_Global_Softness_ev	0.30726686126901215
PM7_Chemical_Potential_ev	-0.5615
PM7_Electronigativity_ev	0.5615
PM7_Back_Donation_Energy_ev	-0.813625
PM7_Electrophilicity_ev	0.048437893685666
OPENEYE_Name	(2~{E})-3-oxo-2-(3-oxo-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate
SMILES	c1cc(cc2c1NC(=C3C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-]
Canonical_SMILES	O=C1/C(=C/2Nc3c(C2=O)cc(cc3)S(=O)(=O)O)/Nc2c1cc(cc2)S(=O)(=O)O
InChI	1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/p-2/fC16H8N2O8S2/q-2
InChI_3D	1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+
AuxInfo	1/1/N:3,4,1,2,5,6,11,12,7,8,9,10,15,16,13,14,17,18,21,22,19,23,24,20,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24,25,26)(27,28)/gE:(1,2)/F:m/E:m/CRV:27.6,28.6/rA:36nCCCCCCCCCCCCCCCCNNO-O-OOOOOOSSHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;s14w15;s9s15;s10s16;;;d13;d14;;;;;s11s19d23d24;s12s20d25d26;s1;s2;s3;s4;s5;s6;s17;s18;/rC:.868,1.5138,0;6.7036,-.5091,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;;7.5716,1.0047,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;-1.7306,-1.0025,0;9.3022,2.0072,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.9357,2.3712,0;8.9382,.6406,0;-.8653,-.5013,0;8.4369,1.5059,0;.868,2.0138,0;6.7036,-1.0091,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;2.8483,1.7924,0;4.7233,-.7878,0;
Duplicates	ChEBI31695_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31695_m1_t0.sdf