CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33997 (10594)

Formula C₁₃H₁₂O₄S

MW 264.3

InChIKey QXVZFNDFYUXZBW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.5023

PSA 99.9

MR 69.3376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.68093

PM7_Total_Energy_ev -3116.03975

PM7_Electronic_Energy_ev -18858.09266

PM7_Dipole_Debye 1.9464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 274.47

PM7_COSMO_Volue_cubic_ang 299.88

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.0507475133656596

OPENEYE_Name 3-[[(1~{R},2~{R})-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanyl]-2-oxo-propanoic acid

SMILES c1ccc2c(c1)C=CC(C2SCC(=O)C(=O)O)O

Canonical_SMILES O[C@@H]1C=Cc2c([C@H]1SCC(=O)C(=O)O)cccc2

InChI 1/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/t10-,12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,8,13,5,6,12,9,11,10,17,14,15,16,18/E:(16,17)/F:1,2,3,4,7,8,13,5,6,12,9,11,10,17,14,16,15,18/rA:30cCCCCCCCCCCCCCOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s9;s6;s8s11;s9;d9;d10;s10;s12;s11s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s13;s16;s17;/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;3.4748,.0022,0;.1798,4.3759,0;.5182,5.3168,0;2.6012,1.5124,0;3.4735,1.0079,0;.8255,3.6123,0;-.8043,4.1985,0;1.5024,5.4942,0;-.1275,6.0804,0;4.0722,2.6523,0;1.4712,2.8487,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;1.2073,3.9351,0;.4437,3.2894,0;.0418,6.5509,0;4.5646,2.7391,0;

Duplicates ChEBI33997

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.sdf

Formula	C₁₃H₁₂O₄S
MW	264.3
InChIKey	QXVZFNDFYUXZBW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.5023
PSA	99.9
MR	69.3376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.68093
PM7_Total_Energy_ev	-3116.03975
PM7_Electronic_Energy_ev	-18858.09266
PM7_Dipole_Debye	1.9464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	274.47
PM7_COSMO_Volue_cubic_ang	299.88
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.0507475133656596
OPENEYE_Name	3-[[(1~{R},2~{R})-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanyl]-2-oxo-propanoic acid
SMILES	c1ccc2c(c1)C=CC(C2SCC(=O)C(=O)O)O
Canonical_SMILES	O[C@@H]1C=Cc2c([C@H]1SCC(=O)C(=O)O)cccc2
InChI	1/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/t10-,12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,8,13,5,6,12,9,11,10,17,14,15,16,18/E:(16,17)/F:1,2,3,4,7,8,13,5,6,12,9,11,10,17,14,16,15,18/rA:30cCCCCCCCCCCCCCOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s9;s6;s8s11;s9;d9;d10;s10;s12;s11s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s13;s16;s17;/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;3.4748,.0022,0;.1798,4.3759,0;.5182,5.3168,0;2.6012,1.5124,0;3.4735,1.0079,0;.8255,3.6123,0;-.8043,4.1985,0;1.5024,5.4942,0;-.1275,6.0804,0;4.0722,2.6523,0;1.4712,2.8487,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;1.2073,3.9351,0;.4437,3.2894,0;.0418,6.5509,0;4.5646,2.7391,0;
Duplicates	ChEBI33997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33997.sdf