CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7858 (3510)

Formula C₁₂H₁₃NO₄S

MW 267.3

InChIKey AMEKQAFGQBKLKX-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

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 0.88

logP 2.4554

PSA 80.85

MR 67.4437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.01634

PM7_Total_Energy_ev -3193.35794

PM7_Electronic_Energy_ev -20484.65796

PM7_Dipole_Debye 6.36934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 266.56

PM7_COSMO_Volue_cubic_ang 288.81

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.7182736556517497

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

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

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

InChI 1/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,5,10,11,8,6,7,9,13,14,15,16,17,18/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;s8;s6s9;d9;;;s8s10;s7s11d15d16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s12;s13;/rC:-4.9941,2.8709,0;-4.1309,3.3759,0;-4.9941,1.8708,0;-3.2589,2.8758,0;-4.1221,1.3708,0;-3.2501,1.8707,0;0,1.0051,0;;-1.5181,1.8757,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.3826,1.3732,0;-1.521,2.8757,0;.2231,2.2774,0;1.5117,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-5.4278,3.1196,0;-4.1331,3.8759,0;-5.4267,1.6202,0;-2.8274,3.1283,0;-4.1221,.8708,0;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;-2.3812,.8732,0;

Duplicates ChEBI7858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.sdf

Formula	C₁₂H₁₃NO₄S
MW	267.3
InChIKey	AMEKQAFGQBKLKX-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
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	0.88
logP	2.4554
PSA	80.85
MR	67.4437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.01634
PM7_Total_Energy_ev	-3193.35794
PM7_Electronic_Energy_ev	-20484.65796
PM7_Dipole_Debye	6.36934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	266.56
PM7_COSMO_Volue_cubic_ang	288.81
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.7182736556517497
OPENEYE_Name	6-methyl-4,4-dioxo-~{N}-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(OCCS2(=O)=O)C
Canonical_SMILES	O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1
InChI	1/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,5,10,11,8,6,7,9,13,14,15,16,17,18/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;s8;s6s9;d9;;;s8s10;s7s11d15d16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s12;s13;/rC:-4.9941,2.8709,0;-4.1309,3.3759,0;-4.9941,1.8708,0;-3.2589,2.8758,0;-4.1221,1.3708,0;-3.2501,1.8707,0;0,1.0051,0;;-1.5181,1.8757,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.3826,1.3732,0;-1.521,2.8757,0;.2231,2.2774,0;1.5117,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-5.4278,3.1196,0;-4.1331,3.8759,0;-5.4267,1.6202,0;-2.8274,3.1283,0;-4.1221,.8708,0;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;-2.3812,.8732,0;
Duplicates	ChEBI7858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7858.sdf