CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13724_s0_t0 (11503)

Formula C₁₀H₁₁N₃O₅S

MW 285.27

InChIKey SRQKTCXJCCHINN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.058

PSA 130

MR 72.5975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.54975

PM7_Total_Energy_ev -3583.1449

PM7_Electronic_Energy_ev -21077.04746

PM7_Dipole_Debye 5.89095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 297.43

PM7_COSMO_Volue_cubic_ang 305.53

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.9616004445679356

OPENEYE_Name (5~{R})-5-(methylsulfanylmethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one

SMILES c1cc(oc1C=NN2C(=O)OC(C2)CSC)[N+](=O)[O-]

Canonical_SMILES CSC[C@H]1CN(C(=O)O1)/N=C/c1ccc(o1)[N](=O)O

InChI 1/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3

InChI_3D 1S/C10H12N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3,(H,15,16)/b11-4+/t8-/m1/s1

AuxInfo 1/0/N:9,1,2,6,7,10,3,8,4,5,11,12,13,15,14,16,17,18,19/E:(15,16)/CRV:13.5/rA:30cCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s7;;s8;w6;s5s7s11;s4;s13;d5;d13;s3s4;s5s8;s9s10;s1;s2;s6;s7;s7;s8;s9;s9;s9;s10;s10;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;1.3131,.9519,0;2.5829,-.7063,0;;-.3065,.9519,0;-1.8101,3.5479,0;-.8077,1.8172,0;1.5883,-.8097,0;1.0014,0,0;5.4289,-2.7819,0;6.174,-2.115,0;2.2646,1.2597,0;5.6339,-3.7607,0;4.1701,-1.5141,0;.5007,1.5426,0;-1.3089,2.6826,0;2.3808,-2.6188,0;3.6647,-3.5556,0;2.7868,-.2498,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;-1.2404,1.5666,0;-.375,2.0678,0;

Duplicates DB13724_s0_t0;DB13724_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.sdf

Formula	C₁₀H₁₁N₃O₅S
MW	285.27
InChIKey	SRQKTCXJCCHINN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.058
PSA	130
MR	72.5975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.54975
PM7_Total_Energy_ev	-3583.1449
PM7_Electronic_Energy_ev	-21077.04746
PM7_Dipole_Debye	5.89095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	297.43
PM7_COSMO_Volue_cubic_ang	305.53
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.9616004445679356
OPENEYE_Name	(5~{R})-5-(methylsulfanylmethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one
SMILES	c1cc(oc1C=NN2C(=O)OC(C2)CSC)[N+](=O)[O-]
Canonical_SMILES	CSC[C@H]1CN(C(=O)O1)/N=C/c1ccc(o1)[N](=O)O
InChI	1/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3
InChI_3D	1S/C10H12N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3,(H,15,16)/b11-4+/t8-/m1/s1
AuxInfo	1/0/N:9,1,2,6,7,10,3,8,4,5,11,12,13,15,14,16,17,18,19/E:(15,16)/CRV:13.5/rA:30cCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s7;;s8;w6;s5s7s11;s4;s13;d5;d13;s3s4;s5s8;s9s10;s1;s2;s6;s7;s7;s8;s9;s9;s9;s10;s10;/rC:2.8568,-2.4657,0;3.6661,-3.0556,0;3.1698,-1.516,0;4.4787,-2.4701,0;1.3131,.9519,0;2.5829,-.7063,0;;-.3065,.9519,0;-1.8101,3.5479,0;-.8077,1.8172,0;1.5883,-.8097,0;1.0014,0,0;5.4289,-2.7819,0;6.174,-2.115,0;2.2646,1.2597,0;5.6339,-3.7607,0;4.1701,-1.5141,0;.5007,1.5426,0;-1.3089,2.6826,0;2.3808,-2.6188,0;3.6647,-3.5556,0;2.7868,-.2498,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;-1.2404,1.5666,0;-.375,2.0678,0;
Duplicates	DB13724_s0_t0;DB13724_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13724_s0_t0.sdf