CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183387 (98201)

Formula C₈H₇NO₄S

MW 213.21

InChIKey XFWCDUYCGIPUAI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.2435

PSA 101.68

MR 50.9612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.11124

PM7_Total_Energy_ev -2620.46524

PM7_Electronic_Energy_ev -13340.06257

PM7_Dipole_Debye 1.07343

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.677

PM7_COSMO_Area_square_ang 224.88

PM7_COSMO_Volue_cubic_ang 225.61

PM7_Electron_Affinity_ev 1.677

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.614

PM7_Electronigativity_ev 5.614

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 4.002666497332995

OPENEYE_Name ~{S}-methyl ~{N}-(6-oxopyran-2-carbonyl)carbamothioate

SMILES c1cc(=O)oc(c1)C(=O)NC(=O)SC

Canonical_SMILES CSC(=O)NC(=O)c1cccc(=O)o1

InChI 1/C8H7NO4S/c1-14-8(12)9-7(11)5-3-2-4-6(10)13-5/h2-4H,1H3,(H,9,11,12)/f/h9H

InChI_3D 1S/C8H7NO4S/c1-14-8(12)9-7(11)5-3-2-4-6(10)13-5/h2-4H,1H3,(H,9,11,12)

AuxInfo 1/1/N:8,1,3,2,4,5,6,7,9,10,11,12,13,14/F:m/rA:21nCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;d3;s2;s4;;;s6s7;d5;d6;d7;s4s5;s7s8;s1;s2;s3;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;.8734,3.5027,0;.0118,5.0052,0;1.7379,3.0001,0;-1.735,2.0001,0;2.5995,1.4976,0;.0059,3.0052,0;0,2.0104,0;.8764,4.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.2631,5.4375,0;-.2395,4.573,0;-.4205,5.2565,0;2.1717,3.2489,0;

Duplicates ChEBI183387

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.sdf

Formula	C₈H₇NO₄S
MW	213.21
InChIKey	XFWCDUYCGIPUAI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.2435
PSA	101.68
MR	50.9612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.11124
PM7_Total_Energy_ev	-2620.46524
PM7_Electronic_Energy_ev	-13340.06257
PM7_Dipole_Debye	1.07343
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.677
PM7_COSMO_Area_square_ang	224.88
PM7_COSMO_Volue_cubic_ang	225.61
PM7_Electron_Affinity_ev	1.677
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.614
PM7_Electronigativity_ev	5.614
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	4.002666497332995
OPENEYE_Name	~{S}-methyl ~{N}-(6-oxopyran-2-carbonyl)carbamothioate
SMILES	c1cc(=O)oc(c1)C(=O)NC(=O)SC
Canonical_SMILES	CSC(=O)NC(=O)c1cccc(=O)o1
InChI	1/C8H7NO4S/c1-14-8(12)9-7(11)5-3-2-4-6(10)13-5/h2-4H,1H3,(H,9,11,12)/f/h9H
InChI_3D	1S/C8H7NO4S/c1-14-8(12)9-7(11)5-3-2-4-6(10)13-5/h2-4H,1H3,(H,9,11,12)
AuxInfo	1/1/N:8,1,3,2,4,5,6,7,9,10,11,12,13,14/F:m/rA:21nCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;d3;s2;s4;;;s6s7;d5;d6;d7;s4s5;s7s8;s1;s2;s3;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;.8734,3.5027,0;.0118,5.0052,0;1.7379,3.0001,0;-1.735,2.0001,0;2.5995,1.4976,0;.0059,3.0052,0;0,2.0104,0;.8764,4.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.2631,5.4375,0;-.2395,4.573,0;-.4205,5.2565,0;2.1717,3.2489,0;
Duplicates	ChEBI183387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183387.sdf