CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183664_t0 (98453)

Formula C₁₀H₁₃N₃O₅S

MW 287.29

InChIKey ZSBMDNNVMUADGF-QMLCPYSLNA-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 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 2.3395

PSA 130.67

MR 70.4049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.65266

PM7_Total_Energy_ev -3611.78741

PM7_Electronic_Energy_ev -23310.73945

PM7_Dipole_Debye 4.71441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 272.63

PM7_COSMO_Volue_cubic_ang 307.78

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.3908927336708237

OPENEYE_Name 4-morpholino-3-nitro-benzenesulfonamide

SMILES c1cc(cc(c1N2CCOCC2)[N+](=O)[O-])S(=O)(=O)N

Canonical_SMILES O[N](=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N

InChI 1/C10H13N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H2,11,16,17)/f/h11H2

InChI_3D 1S/C10H14N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)(H2,11,16,17)

AuxInfo 1/1/N:2,1,7,8,9,10,3,6,4,5,12,11,13,14,15,16,17,18,19/E:(3,4)(5,6)(14,15)(16,17)/F:m/E:m/CRV:13.5,19.6/rA:32nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;s4s7s8;;s5;s13;d13;;;s9s10;s6s12d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:0,-2.745,0;0,-3.7502,0;1.735,-3.7502,0;.8675,-2.2475,0;1.735,-2.745,0;.8675,-4.2579,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-6.2579,0;2.6003,-2.2437,0;3.4671,-2.7425,0;2.5988,-1.2437,0;-.1325,-5.2579,0;1.8675,-5.2579,0;.8675,1.5129,0;.8675,-5.2579,0;-.4326,-2.4944,0;-.4337,-3.9989,0;2.1688,-3.9989,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3005,-6.5079,0;.4345,-6.5079,0;

Duplicates ChEBI183664_t0;ChEBI183664_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.sdf

Formula	C₁₀H₁₃N₃O₅S
MW	287.29
InChIKey	ZSBMDNNVMUADGF-QMLCPYSLNA-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	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	2.3395
PSA	130.67
MR	70.4049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.65266
PM7_Total_Energy_ev	-3611.78741
PM7_Electronic_Energy_ev	-23310.73945
PM7_Dipole_Debye	4.71441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	272.63
PM7_COSMO_Volue_cubic_ang	307.78
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.3908927336708237
OPENEYE_Name	4-morpholino-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1N2CCOCC2)[N+](=O)[O-])S(=O)(=O)N
Canonical_SMILES	O[N](=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N
InChI	1/C10H13N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H2,11,16,17)/f/h11H2
InChI_3D	1S/C10H14N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)(H2,11,16,17)
AuxInfo	1/1/N:2,1,7,8,9,10,3,6,4,5,12,11,13,14,15,16,17,18,19/E:(3,4)(5,6)(14,15)(16,17)/F:m/E:m/CRV:13.5,19.6/rA:32nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;s4s7s8;;s5;s13;d13;;;s9s10;s6s12d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:0,-2.745,0;0,-3.7502,0;1.735,-3.7502,0;.8675,-2.2475,0;1.735,-2.745,0;.8675,-4.2579,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-6.2579,0;2.6003,-2.2437,0;3.4671,-2.7425,0;2.5988,-1.2437,0;-.1325,-5.2579,0;1.8675,-5.2579,0;.8675,1.5129,0;.8675,-5.2579,0;-.4326,-2.4944,0;-.4337,-3.9989,0;2.1688,-3.9989,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3005,-6.5079,0;.4345,-6.5079,0;
Duplicates	ChEBI183664_t0;ChEBI183664_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183664_t0.sdf