CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15944_s0 (12670)

Formula C₁₁H₁₀O₅S

MW 254.26

InChIKey WIXFIQKTHUVFDI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.183

PSA 96.89

MR 60.0978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.59004

PM7_Total_Energy_ev -3139.26851

PM7_Electronic_Energy_ev -19325.75375

PM7_Dipole_Debye 6.00513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.672

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 234.19

PM7_COSMO_Volue_cubic_ang 264.66

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 10.672

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -6.1695

PM7_Electronigativity_ev 6.1695

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 4.2268440033314825

OPENEYE_Name (2~{R})-2-methyl-1,4-dioxo-tetralin-2-sulfonic acid

SMILES c1ccc2c(c1)C(=O)CC(C2=O)(C)S(=O)(=O)O

Canonical_SMILES O=C1C[C@](C)(C(=O)c2c1cccc2)S(=O)(=O)O

InChI 1/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/t11-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,9,5,6,7,8,10,12,13,14,15,16,17/E:(14,15,16)/F:11,1,2,3,4,9,5,6,7,8,10,12,13,16,14,15,17/E:(15,16)/CRV:17.6/rA:27cCCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s10;d7;d8;;;;s10d14d15s16;s1;s2;s3;s4;s9;s9;s11;s11;s11;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.3701,1.69,0;5.0241,-.2798,0;6.182,.532,0;5.1971,.7051,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;6.5032,.9152,0;

Duplicates DB15944_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.sdf

Formula	C₁₁H₁₀O₅S
MW	254.26
InChIKey	WIXFIQKTHUVFDI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.183
PSA	96.89
MR	60.0978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.59004
PM7_Total_Energy_ev	-3139.26851
PM7_Electronic_Energy_ev	-19325.75375
PM7_Dipole_Debye	6.00513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.672
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	234.19
PM7_COSMO_Volue_cubic_ang	264.66
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	10.672
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-6.1695
PM7_Electronigativity_ev	6.1695
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	4.2268440033314825
OPENEYE_Name	(2~{R})-2-methyl-1,4-dioxo-tetralin-2-sulfonic acid
SMILES	c1ccc2c(c1)C(=O)CC(C2=O)(C)S(=O)(=O)O
Canonical_SMILES	O=C1C[C@](C)(C(=O)c2c1cccc2)S(=O)(=O)O
InChI	1/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/t11-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,9,5,6,7,8,10,12,13,14,15,16,17/E:(14,15,16)/F:11,1,2,3,4,9,5,6,7,8,10,12,13,16,14,15,17/E:(15,16)/CRV:17.6/rA:27cCCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s10;d7;d8;;;;s10d14d15s16;s1;s2;s3;s4;s9;s9;s11;s11;s11;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.3701,1.69,0;5.0241,-.2798,0;6.182,.532,0;5.1971,.7051,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;6.5032,.9152,0;
Duplicates	DB15944_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15944_s0.sdf