CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27626 (7730)

Formula C₅H₇NO₂S

MW 145.18

InChIKey HRXJCQXGAHSUJC-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -0.3056

PSA 74.96

MR 40.4088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.26246

PM7_Total_Energy_ev -1662.00453

PM7_Electronic_Energy_ev -7349.91619

PM7_Dipole_Debye 2.75204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 163.37

PM7_COSMO_Volue_cubic_ang 161.54

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.652703441772749

OPENEYE_Name 3,6-dihydro-2~{H}-1,4-thiazine-5-carboxylic acid

SMILES C1(=NCCSC1)C(=O)O

Canonical_SMILES OC(=O)C1=NCCSC1

InChI 1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)

AuxInfo 1/1/N:4,5,3,1,2,6,7,8,9/E:(7,8)/F:4,5,3,1,2,6,8,7,9/rA:16nCCCCCNOOSHHHHHHH/rB:s1;s1;;s4;d1s4;d2;s2;s3s5;s3;s3;s4;s4;s5;s5;s8;/rC:;-.8653,-.5013,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-.4975,0;-1.732,-.0025,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.2965,-1.7519,0;

Duplicates ChEBI27626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.sdf

Formula	C₅H₇NO₂S
MW	145.18
InChIKey	HRXJCQXGAHSUJC-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-0.3056
PSA	74.96
MR	40.4088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.26246
PM7_Total_Energy_ev	-1662.00453
PM7_Electronic_Energy_ev	-7349.91619
PM7_Dipole_Debye	2.75204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	163.37
PM7_COSMO_Volue_cubic_ang	161.54
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.652703441772749
OPENEYE_Name	3,6-dihydro-2~{H}-1,4-thiazine-5-carboxylic acid
SMILES	C1(=NCCSC1)C(=O)O
Canonical_SMILES	OC(=O)C1=NCCSC1
InChI	1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)
AuxInfo	1/1/N:4,5,3,1,2,6,7,8,9/E:(7,8)/F:4,5,3,1,2,6,8,7,9/rA:16nCCCCCNOOSHHHHHHH/rB:s1;s1;;s4;d1s4;d2;s2;s3s5;s3;s3;s4;s4;s5;s5;s8;/rC:;-.8653,-.5013,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-.4975,0;-1.732,-.0025,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.2965,-1.7519,0;
Duplicates	ChEBI27626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27626.sdf