CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34663_t1 (11149)

Formula C₁₄H₈N₂O₁₀S₂

MW 428.34

InChIKey UETHPMGVZHBAFB-HNTZHSPMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 10

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.46

logP 5.3748

PSA 217.14

MR 99.1736

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.80142

PM7_Total_Energy_ev -5503.24623

PM7_Electronic_Energy_ev -37968.99495

PM7_Dipole_Debye 0.0047

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -4.638

PM7_LUMO_Energy_ev 3.128

PM7_COSMO_Area_square_ang 361.58

PM7_COSMO_Volue_cubic_ang 410.83

PM7_Electron_Affinity_ev -3.128

PM7_Ionization_Energy_ev 4.638

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -0.755

PM7_Electronigativity_ev 0.755

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 0.07340007725985064

OPENEYE_Name 5-nitro-2-[(~{E})-2-(4-nitro-2-sulfonato-phenyl)vinyl]benzenesulfonate

SMILES c1cc(cc(c1C=Cc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)S(=O)(=O)[O-])N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(=O)=O

InChI 1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/fC14H8N2O10S2/q-2

InChI_3D 1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20,21,22,25,23,24,26,27,28/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:15.5,16.5,27.6,28.6/rA:36nCCCCCCCCCCCCCCNNOOOOOOOOO-O-SSHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;s7;s8w13;s9;s10;d15;d16;d15;d16;;;;;;;s11d21d22s25;s12d23d24s26;s1;s2;s3;s4;s5;s6;s13;s14;/rC:-.8675,.4975,0;-4.7683,3.7464,0;;-5.6358,4.2439,0;.8675,1.5027,0;-6.5033,2.7412,0;-.8675,1.5027,0;-4.7683,2.7412,0;.8675,.4975,0;-6.5033,3.7464,0;0,2.0104,0;-5.6358,2.2335,0;-2.3856,2.3732,0;-3.2502,1.8707,0;1.7328,-.0038,0;-7.3686,4.2477,0;2.5995,.495,0;-8.2353,3.7489,0;1.7313,-1.0038,0;-7.3671,5.2477,0;-1,3.0104,0;1,3.0104,0;-4.6358,1.2335,0;-6.6358,1.2335,0;0,4.0104,0;-5.6358,.2335,0;0,3.0104,0;-5.6358,1.2335,0;-1.3001,.2469,0;-4.3356,3.997,0;0,-.5,0;-5.6358,4.7439,0;1.3012,1.7514,0;-6.937,2.4925,0;-2.3871,2.8732,0;-3.2487,1.3707,0;

Duplicates ChEBI34663_t1;ChEBI36662_t1;ChEBI36663_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.sdf

Formula	C₁₄H₈N₂O₁₀S₂
MW	428.34
InChIKey	UETHPMGVZHBAFB-HNTZHSPMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	10
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.46
logP	5.3748
PSA	217.14
MR	99.1736
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.80142
PM7_Total_Energy_ev	-5503.24623
PM7_Electronic_Energy_ev	-37968.99495
PM7_Dipole_Debye	0.0047
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-4.638
PM7_LUMO_Energy_ev	3.128
PM7_COSMO_Area_square_ang	361.58
PM7_COSMO_Volue_cubic_ang	410.83
PM7_Electron_Affinity_ev	-3.128
PM7_Ionization_Energy_ev	4.638
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-0.755
PM7_Electronigativity_ev	0.755
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	0.07340007725985064
OPENEYE_Name	5-nitro-2-[(~{E})-2-(4-nitro-2-sulfonato-phenyl)vinyl]benzenesulfonate
SMILES	c1cc(cc(c1C=Cc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)S(=O)(=O)[O-])N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(=O)=O
InChI	1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/fC14H8N2O10S2/q-2
InChI_3D	1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20,21,22,25,23,24,26,27,28/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:15.5,16.5,27.6,28.6/rA:36nCCCCCCCCCCCCCCNNOOOOOOOOO-O-SSHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;s7;s8w13;s9;s10;d15;d16;d15;d16;;;;;;;s11d21d22s25;s12d23d24s26;s1;s2;s3;s4;s5;s6;s13;s14;/rC:-.8675,.4975,0;-4.7683,3.7464,0;;-5.6358,4.2439,0;.8675,1.5027,0;-6.5033,2.7412,0;-.8675,1.5027,0;-4.7683,2.7412,0;.8675,.4975,0;-6.5033,3.7464,0;0,2.0104,0;-5.6358,2.2335,0;-2.3856,2.3732,0;-3.2502,1.8707,0;1.7328,-.0038,0;-7.3686,4.2477,0;2.5995,.495,0;-8.2353,3.7489,0;1.7313,-1.0038,0;-7.3671,5.2477,0;-1,3.0104,0;1,3.0104,0;-4.6358,1.2335,0;-6.6358,1.2335,0;0,4.0104,0;-5.6358,.2335,0;0,3.0104,0;-5.6358,1.2335,0;-1.3001,.2469,0;-4.3356,3.997,0;0,-.5,0;-5.6358,4.7439,0;1.3012,1.7514,0;-6.937,2.4925,0;-2.3871,2.8732,0;-3.2487,1.3707,0;
Duplicates	ChEBI34663_t1;ChEBI36662_t1;ChEBI36663_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t1.sdf