CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38321_t0 (12300)

Formula C₁₄H₁₃NO₇S

MW 339.32

InChIKey KPUREKXXPHOJQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP 2.6147

PSA 143.39

MR 79.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.60947

PM7_Total_Energy_ev -4321.78425

PM7_Electronic_Energy_ev -30305.02534

PM7_Dipole_Debye 6.32834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 306.14

PM7_COSMO_Volue_cubic_ang 359.05

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -6.3435

PM7_Electronigativity_ev 6.3435

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 4.5300002532928065

OPENEYE_Name 2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione

SMILES c1cc(cc(c1C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-])S(=O)(=O)C

Canonical_SMILES O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N](=O)O)S(=O)(=O)C

InChI 1/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChI_3D 1S/C14H14NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3,(H,19,20)

AuxInfo 1/0/N:14,12,10,11,2,1,3,6,4,5,7,8,13,9,15,17,18,19,16,20,21,22,23/E:(3,4)(11,12)(16,17)(19,20)(21,22)/CRV:15.5,23.6/rA:36nCCCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s7;s8;s10s11;s7s8s9;;s5;s15;d7;d8;d9;d15;;;s6s14d21d22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.8679,-2.6438,0;-2.5061,-2.0456,0;0,-1,0;-1.2108,-3.5832,0;-2.8424,-2.9928,0;-2.1948,-3.7616,0;-1.5155,-1.875,0;-1,3.0104,0;1.7328,-.0038,0;2.5995,.495,0;.1168,-2.4696,0;-3.1504,-1.2809,0;.866,-1.5,0;1.7313,-1.0038,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2093,-4.0832,0;-.7183,-3.6695,0;-3.2769,-2.7454,0;-3.1623,-3.3771,0;-2.6271,-4.0129,0;-2.0219,-4.2308,0;-1.6856,-1.4048,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates ChEBI38321_t0;ChEBI38321_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.sdf

Formula	C₁₄H₁₃NO₇S
MW	339.32
InChIKey	KPUREKXXPHOJQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	2.6147
PSA	143.39
MR	79.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.60947
PM7_Total_Energy_ev	-4321.78425
PM7_Electronic_Energy_ev	-30305.02534
PM7_Dipole_Debye	6.32834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	306.14
PM7_COSMO_Volue_cubic_ang	359.05
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-6.3435
PM7_Electronigativity_ev	6.3435
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	4.5300002532928065
OPENEYE_Name	2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione
SMILES	c1cc(cc(c1C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-])S(=O)(=O)C
Canonical_SMILES	O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N](=O)O)S(=O)(=O)C
InChI	1/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChI_3D	1S/C14H14NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3,(H,19,20)
AuxInfo	1/0/N:14,12,10,11,2,1,3,6,4,5,7,8,13,9,15,17,18,19,16,20,21,22,23/E:(3,4)(11,12)(16,17)(19,20)(21,22)/CRV:15.5,23.6/rA:36nCCCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s7;s8;s10s11;s7s8s9;;s5;s15;d7;d8;d9;d15;;;s6s14d21d22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.8679,-2.6438,0;-2.5061,-2.0456,0;0,-1,0;-1.2108,-3.5832,0;-2.8424,-2.9928,0;-2.1948,-3.7616,0;-1.5155,-1.875,0;-1,3.0104,0;1.7328,-.0038,0;2.5995,.495,0;.1168,-2.4696,0;-3.1504,-1.2809,0;.866,-1.5,0;1.7313,-1.0038,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2093,-4.0832,0;-.7183,-3.6695,0;-3.2769,-2.7454,0;-3.1623,-3.3771,0;-2.6271,-4.0129,0;-2.0219,-4.2308,0;-1.6856,-1.4048,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	ChEBI38321_t0;ChEBI38321_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38321_t0.sdf