CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30890 (8989)

Formula C₁₀H₈O₆S₂

MW 288.29

InChIKey XTEGVFVZDVNBPF-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 3.4948

PSA 125.5

MR 63.6656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.28887

PM7_Total_Energy_ev -3461.21834

PM7_Electronic_Energy_ev -20603.39952

PM7_Dipole_Debye 4.417

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -1.863

PM7_COSMO_Area_square_ang 250.42

PM7_COSMO_Volue_cubic_ang 276.05

PM7_Electron_Affinity_ev 1.863

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.809

PM7_Electronigativity_ev 5.809

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 4.275783198175367

OPENEYE_Name naphthalene-1,5-disulfonic acid

SMILES c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O

InChI 1/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H

InChI_3D 1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,11,12,16,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)/CRV:17.6,18.6/rA:26nCCCCCCCCCCOOOOOOSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4d7;d5s8;d6s7;;;;;;;s9d11d12s15;s10d13d14s16;s1;s2;s3;s4;s5;s6;s15;s16;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6012,1.5124,0;1.8673,-2.2481,0;-.1327,-2.2475,0;1.5965,3.2597,0;3.5965,3.2651,0;.867,-3.2478,0;2.5939,4.2624,0;.8673,-2.2478,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.2999,-3.4979,0;2.1602,4.5112,0;

Duplicates ChEBI30890;ChEBI31803_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.sdf

Formula	C₁₀H₈O₆S₂
MW	288.29
InChIKey	XTEGVFVZDVNBPF-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	3.4948
PSA	125.5
MR	63.6656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.28887
PM7_Total_Energy_ev	-3461.21834
PM7_Electronic_Energy_ev	-20603.39952
PM7_Dipole_Debye	4.417
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-1.863
PM7_COSMO_Area_square_ang	250.42
PM7_COSMO_Volue_cubic_ang	276.05
PM7_Electron_Affinity_ev	1.863
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.809
PM7_Electronigativity_ev	5.809
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	4.275783198175367
OPENEYE_Name	naphthalene-1,5-disulfonic acid
SMILES	c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O
InChI	1/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H
InChI_3D	1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,11,12,16,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)/CRV:17.6,18.6/rA:26nCCCCCCCCCCOOOOOOSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4d7;d5s8;d6s7;;;;;;;s9d11d12s15;s10d13d14s16;s1;s2;s3;s4;s5;s6;s15;s16;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6012,1.5124,0;1.8673,-2.2481,0;-.1327,-2.2475,0;1.5965,3.2597,0;3.5965,3.2651,0;.867,-3.2478,0;2.5939,4.2624,0;.8673,-2.2478,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.2999,-3.4979,0;2.1602,4.5112,0;
Duplicates	ChEBI30890;ChEBI31803_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30890.sdf