CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03834_s0_p0_t1 (4127)

Formula C₁₀H₁₂N₄O₅S

MW 300.29

InChIKey SYSRHLNOSMVUCZ-NMMKRMNUNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.13

logP 0.2372

PSA 153.95

MR 70.4771

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.21453

PM7_Total_Energy_ev -3785.81247

PM7_Electronic_Energy_ev -24981.85832

PM7_Dipole_Debye 12.38895

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.544

PM7_LUMO_Energy_ev 5.281

PM7_COSMO_Area_square_ang 282.08

PM7_COSMO_Volue_cubic_ang 327.36

PM7_Electron_Affinity_ev -5.281

PM7_Ionization_Energy_ev -0.544

PM7_Energy_Gap_ev 4.737

PM7_Global_Hardness_ev 2.3685

PM7_Global_Softness_ev 0.4222081486172683

PM7_Chemical_Potential_ev 2.9125

PM7_Electronigativity_ev -2.9125

PM7_Back_Donation_Energy_ev -0.592125

PM7_Electrophilicity_ev 1.7907232953346

OPENEYE_Name (2~{R},3~{S})-3-methyl-3-oxidosulfinyl-2-[(~{E})-3-oxopropylideneamino]-4-(triazol-1-yl)butanoate

SMILES c1cn(nn1)CC(C)(C(C(=O)[O-])N=CCC=O)S(=O)[O-]

Canonical_SMILES C[C@@]([S@@](=O)O)([C@@H](C(=O)O)/N=C/CC=O)Cn1ccnn1

InChI 1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h3-6,8H,2,7H2,1H3,(H,16,17)(H,18,19)/p-2/fC10H12N4O5S/q-2

InChI_3D 1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h3-6,8H,2,7H2,1H3,(H,16,17)(H,18,19)/b11-3+/t8-,10+/m1/s1

AuxInfo 1/1/N:6,7,3,1,2,4,8,9,5,10,13,11,12,14,17,15,18,16,19,20/E:(16,17)(18,19)/F:m/E:m/rA:32cCCCCCCCCCCNNNNO-O-OOOSHHHHHHHHHHHH/rB:d1;;;;;s3s4;;s5;s6s8s9;s1;d11;w3s9;s2s8s12;s5;;d4;d5;;s10s16d19;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.3065,.9518,0;1.9949,5.4109,0;3.9949,5.414,0;.4947,5.5426,0;1.4977,3.5441,0;2.9949,5.4124,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;1.0015,0,0;1.3133,.9518,0;1.4962,4.5441,0;.5008,1.5426,0;-.3721,6.0413,0;-1.0009,2.6743,0;4.4962,4.5487,0;1.3599,6.0439,0;-1.0036,4.4063,0;-.5023,3.5411,0;-.2944,-.4041,0;-.7821,1.1061,0;1.7442,5.8435,0;4.2442,5.8474,0;1.497,4.0441,0;1.4985,3.0441,0;1.9977,3.5449,0;2.9941,5.9124,0;2.9957,4.9124,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;

Duplicates DB03834_s0_p0_t1;DB03834_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.sdf

Formula	C₁₀H₁₂N₄O₅S
MW	300.29
InChIKey	SYSRHLNOSMVUCZ-NMMKRMNUNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.13
logP	0.2372
PSA	153.95
MR	70.4771
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.21453
PM7_Total_Energy_ev	-3785.81247
PM7_Electronic_Energy_ev	-24981.85832
PM7_Dipole_Debye	12.38895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.544
PM7_LUMO_Energy_ev	5.281
PM7_COSMO_Area_square_ang	282.08
PM7_COSMO_Volue_cubic_ang	327.36
PM7_Electron_Affinity_ev	-5.281
PM7_Ionization_Energy_ev	-0.544
PM7_Energy_Gap_ev	4.737
PM7_Global_Hardness_ev	2.3685
PM7_Global_Softness_ev	0.4222081486172683
PM7_Chemical_Potential_ev	2.9125
PM7_Electronigativity_ev	-2.9125
PM7_Back_Donation_Energy_ev	-0.592125
PM7_Electrophilicity_ev	1.7907232953346
OPENEYE_Name	(2~{R},3~{S})-3-methyl-3-oxidosulfinyl-2-[(~{E})-3-oxopropylideneamino]-4-(triazol-1-yl)butanoate
SMILES	c1cn(nn1)CC(C)(C(C(=O)[O-])N=CCC=O)S(=O)[O-]
Canonical_SMILES	C[C@@]([S@@](=O)O)([C@@H](C(=O)O)/N=C/CC=O)Cn1ccnn1
InChI	1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h3-6,8H,2,7H2,1H3,(H,16,17)(H,18,19)/p-2/fC10H12N4O5S/q-2
InChI_3D	1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h3-6,8H,2,7H2,1H3,(H,16,17)(H,18,19)/b11-3+/t8-,10+/m1/s1
AuxInfo	1/1/N:6,7,3,1,2,4,8,9,5,10,13,11,12,14,17,15,18,16,19,20/E:(16,17)(18,19)/F:m/E:m/rA:32cCCCCCCCCCCNNNNO-O-OOOSHHHHHHHHHHHH/rB:d1;;;;;s3s4;;s5;s6s8s9;s1;d11;w3s9;s2s8s12;s5;;d4;d5;;s10s16d19;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.3065,.9518,0;1.9949,5.4109,0;3.9949,5.414,0;.4947,5.5426,0;1.4977,3.5441,0;2.9949,5.4124,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;1.0015,0,0;1.3133,.9518,0;1.4962,4.5441,0;.5008,1.5426,0;-.3721,6.0413,0;-1.0009,2.6743,0;4.4962,4.5487,0;1.3599,6.0439,0;-1.0036,4.4063,0;-.5023,3.5411,0;-.2944,-.4041,0;-.7821,1.1061,0;1.7442,5.8435,0;4.2442,5.8474,0;1.497,4.0441,0;1.4985,3.0441,0;1.9977,3.5449,0;2.9941,5.9124,0;2.9957,4.9124,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;
Duplicates	DB03834_s0_p0_t1;DB03834_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t1.sdf