CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194700 (107877)

Formula C₉H₇ClO₃S

MW 230.67

InChIKey ZFZPMYLZPMMUQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.7809

PSA 59.59

MR 52.6265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.59831

PM7_Total_Energy_ev -2529.21679

PM7_Electronic_Energy_ev -13687.94061

PM7_Dipole_Debye 1.55485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.476

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 213.93

PM7_COSMO_Volue_cubic_ang 228.03

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 10.476

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -6.0305

PM7_Electronigativity_ev 6.0305

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 4.09030820492633

OPENEYE_Name 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one

SMILES c1cc(cc2c1S(=O)(=O)CCC2=O)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=O)CCS2(=O)=O

InChI 1/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2

InChI_3D 1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2

AuxInfo 1/0/N:2,1,8,9,3,6,4,7,5,14,10,11,12,13/E:(12,13)/CRV:14.6/rA:21nCCCCCCCCCOOOSClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;d7;;;s5s9d11d12;s6;s1;s2;s3;s8;s8;s9;s9;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;

Duplicates ChEBI194700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.sdf

Formula	C₉H₇ClO₃S
MW	230.67
InChIKey	ZFZPMYLZPMMUQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.7809
PSA	59.59
MR	52.6265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.59831
PM7_Total_Energy_ev	-2529.21679
PM7_Electronic_Energy_ev	-13687.94061
PM7_Dipole_Debye	1.55485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.476
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	213.93
PM7_COSMO_Volue_cubic_ang	228.03
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	10.476
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-6.0305
PM7_Electronigativity_ev	6.0305
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	4.09030820492633
OPENEYE_Name	6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILES	c1cc(cc2c1S(=O)(=O)CCC2=O)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=O)CCS2(=O)=O
InChI	1/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChI_3D	1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
AuxInfo	1/0/N:2,1,8,9,3,6,4,7,5,14,10,11,12,13/E:(12,13)/CRV:14.6/rA:21nCCCCCCCCCOOOSClHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;d7;;;s5s9d11d12;s6;s1;s2;s3;s8;s8;s9;s9;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;
Duplicates	ChEBI194700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194700.sdf