CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7566_s0_t0 (3384)

Formula C₁₀H₁₃N₃O₅S

MW 287.29

InChIKey ARFHIAQFJWUCFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 2.0739

PSA 120.92

MR 72.2965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.22091

PM7_Total_Energy_ev -3610.08661

PM7_Electronic_Energy_ev -22349.12189

PM7_Dipole_Debye 1.70385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.928

PM7_COSMO_Area_square_ang 284.18

PM7_COSMO_Volue_cubic_ang 306.34

PM7_Electron_Affinity_ev 1.928

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -5.671

PM7_Electronigativity_ev 5.671

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 4.296051429334758

OPENEYE_Name (~{E})-~{N}-[(3~{S},4~{S})-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-1-(5-nitro-2-furyl)methanimine

SMILES c1cc(oc1C=NN2CCS(=O)(=O)CC2C)[N+](=O)[O-]

Canonical_SMILES C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N](=O)O

InChI 1/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3

InChI_3D 1S/C10H14N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)/b11-6+/t8-/m0/s1

AuxInfo 1/0/N:10,1,2,6,7,5,8,9,3,4,11,12,13,14,15,16,17,18,19/E:(14,15)(16,17)/CRV:13.5,19.6/rA:32cCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;s8;s9;w5;s6s9s11;s4;s13;d13;;;s3s4;s7s8d16d17;s1;s2;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:.9228,-3.5828,0;1.2319,-4.5354,0;1.7335,-2.9975,0;2.2334,-4.5382,0;1.7335,-1.9975,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-1.4975,0;.8675,-.4975,0;2.8198,-5.3483,0;3.8145,-5.2456,0;2.4114,-6.2611,0;.2232,2.2777,0;1.5118,2.2777,0;2.5446,-3.5831,0;.8675,1.5129,0;.4475,-3.4275,0;.9373,-4.9394,0;2.1665,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;

Duplicates ChEBI7566_s0_t0;ChEBI7566_s0_t1;ChEBI91472_s0_t0;ChEBI91472_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.sdf

Formula	C₁₀H₁₃N₃O₅S
MW	287.29
InChIKey	ARFHIAQFJWUCFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	2.0739
PSA	120.92
MR	72.2965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.22091
PM7_Total_Energy_ev	-3610.08661
PM7_Electronic_Energy_ev	-22349.12189
PM7_Dipole_Debye	1.70385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.928
PM7_COSMO_Area_square_ang	284.18
PM7_COSMO_Volue_cubic_ang	306.34
PM7_Electron_Affinity_ev	1.928
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-5.671
PM7_Electronigativity_ev	5.671
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	4.296051429334758
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{S})-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]-1-(5-nitro-2-furyl)methanimine
SMILES	c1cc(oc1C=NN2CCS(=O)(=O)CC2C)[N+](=O)[O-]
Canonical_SMILES	C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N](=O)O
InChI	1/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3
InChI_3D	1S/C10H14N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)/b11-6+/t8-/m0/s1
AuxInfo	1/0/N:10,1,2,6,7,5,8,9,3,4,11,12,13,14,15,16,17,18,19/E:(14,15)(16,17)/CRV:13.5,19.6/rA:32cCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;s8;s9;w5;s6s9s11;s4;s13;d13;;;s3s4;s7s8d16d17;s1;s2;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:.9228,-3.5828,0;1.2319,-4.5354,0;1.7335,-2.9975,0;2.2334,-4.5382,0;1.7335,-1.9975,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-1.4975,0;.8675,-.4975,0;2.8198,-5.3483,0;3.8145,-5.2456,0;2.4114,-6.2611,0;.2232,2.2777,0;1.5118,2.2777,0;2.5446,-3.5831,0;.8675,1.5129,0;.4475,-3.4275,0;.9373,-4.9394,0;2.1665,-1.7475,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;
Duplicates	ChEBI7566_s0_t0;ChEBI7566_s0_t1;ChEBI91472_s0_t0;ChEBI91472_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7566_s0_t0.sdf