CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3405 (1235)

Formula C₁₂H₁₃NO₂S

MW 235.3

InChIKey GYSSRZJIHXQEHQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.693

PSA 63.63

MR 66.0707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.04323

PM7_Total_Energy_ev -2602.87973

PM7_Electronic_Energy_ev -15910.47248

PM7_Dipole_Debye 4.04113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 254.35

PM7_COSMO_Volue_cubic_ang 270.19

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.3615652478382656

OPENEYE_Name 6-methyl-~{N}-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

SMILES c1ccc(cc1)NC(=O)C2=C(OCCS2)C

Canonical_SMILES O=C(C1=C(C)OCCS1)Nc1ccccc1

InChI 1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,5,10,11,8,6,7,9,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;s8;s6s9;d9;s8s10;s7s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s12;s13;/rC:-3.4818,4.0003,0;-3.4818,3.0002,0;-2.6186,4.5053,0;-2.6098,2.5001,0;-1.7467,4.0052,0;-1.7378,3.0001,0;0,1.0051,0;;-.8675,1.5026,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8704,2.5026,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;-3.9155,4.249,0;-3.9144,2.7496,0;-2.6208,5.0053,0;-2.6098,2.0001,0;-1.3151,4.2577,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4381,2.7538,0;

Duplicates ChEBI3405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.sdf

Formula	C₁₂H₁₃NO₂S
MW	235.3
InChIKey	GYSSRZJIHXQEHQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.693
PSA	63.63
MR	66.0707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.04323
PM7_Total_Energy_ev	-2602.87973
PM7_Electronic_Energy_ev	-15910.47248
PM7_Dipole_Debye	4.04113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	254.35
PM7_COSMO_Volue_cubic_ang	270.19
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.3615652478382656
OPENEYE_Name	6-methyl-~{N}-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(OCCS2)C
Canonical_SMILES	O=C(C1=C(C)OCCS1)Nc1ccccc1
InChI	1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,5,10,11,8,6,7,9,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;s8;s6s9;d9;s8s10;s7s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s12;s13;/rC:-3.4818,4.0003,0;-3.4818,3.0002,0;-2.6186,4.5053,0;-2.6098,2.5001,0;-1.7467,4.0052,0;-1.7378,3.0001,0;0,1.0051,0;;-.8675,1.5026,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8704,2.5026,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;-3.9155,4.249,0;-3.9144,2.7496,0;-2.6208,5.0053,0;-2.6098,2.0001,0;-1.3151,4.2577,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4381,2.7538,0;
Duplicates	ChEBI3405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3405.sdf