CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03834_s0_p0_t0 (4126)

Formula C₁₀H₁₃N₄O₅S

MW 301.3

InChIKey YGFMROFTTCPCKY-PPIYXAFONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.48

logP 0.4847

PSA 156.52

MR 70.0825

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.75151

PM7_Total_Energy_ev -3799.74899

PM7_Electronic_Energy_ev -25630.29157

PM7_Dipole_Debye 3.73035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.22

PM7_LUMO_Energy_ev 2.187

PM7_COSMO_Area_square_ang 277.27

PM7_COSMO_Volue_cubic_ang 337.4

PM7_Electron_Affinity_ev -2.187

PM7_Ionization_Energy_ev 3.22

PM7_Energy_Gap_ev 5.407

PM7_Global_Hardness_ev 2.7035

PM7_Global_Softness_ev 0.369890882189754

PM7_Chemical_Potential_ev -0.5165

PM7_Electronigativity_ev 0.5165

PM7_Back_Donation_Energy_ev -0.675875

PM7_Electrophilicity_ev 0.049338311448122806

OPENEYE_Name (2~{S},3~{R})-1-(3-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-4-hydroxy-2-methyl-4-oxo-3-[[(~{Z})-3-oxoprop-1-enyl]amino]butane-2-sulfinate

SMILES c1c[n+]([n-]n1)CC(C)(C(C(=O)O)NC=CC=O)S(=O)[O-]

Canonical_SMILES C[C@@]([S@@](=O)O)([C@@H](C(=O)O)N/C=CC=O)Cn1ccn[nH]1

InChI 1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/fC10H13N4O5S/h16H/q-1

InChI_3D 1S/C10H15N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,12,13)(H,16,17)(H,18,19)/b3-2-/t8-,10+/m1/s1

AuxInfo 1/1/N:7,3,4,1,2,5,8,9,6,10,14,12,11,13,16,17,19,15,18,20/E:(16,17)(18,19)/F:7,3,4,1,2,5,8,9,6,10,14,12,11,13,16,19,17,15,18,20/E:(18,19)/CRV:14.5/rA:33cCCCCCCCCCCN-NN+NO-OOOOSHHHHHHHHHHHHH/rB:s1;;w3;s3;;;;s6;s7s8s9;;d1s11;d2s8s11;s4s9;;d5;d6;;s6;s10s15d18;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s14;s19;/rC:;-.3065,.9518,0;1.3584,7.0439,0;1.3599,6.0439,0;2.2237,7.5452,0;-.5038,4.5411,0;1.4977,3.5441,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;.4947,5.5426,0;-1.0009,2.6743,0;3.0905,7.0466,0;-1.0025,3.6743,0;-1.0036,4.4063,0;-1.0051,5.4063,0;-.5023,3.5411,0;-.2944,-.4041,0;-.7821,1.1061,0;.925,7.2933,0;1.7933,5.7946,0;2.2229,8.0452,0;1.497,4.0441,0;1.4985,3.0441,0;1.9977,3.5449,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;.0613,5.7919,0;-1.5051,5.4056,0;

Duplicates DB03834_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.sdf

Formula	C₁₀H₁₃N₄O₅S
MW	301.3
InChIKey	YGFMROFTTCPCKY-PPIYXAFONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.48
logP	0.4847
PSA	156.52
MR	70.0825
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.75151
PM7_Total_Energy_ev	-3799.74899
PM7_Electronic_Energy_ev	-25630.29157
PM7_Dipole_Debye	3.73035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.22
PM7_LUMO_Energy_ev	2.187
PM7_COSMO_Area_square_ang	277.27
PM7_COSMO_Volue_cubic_ang	337.4
PM7_Electron_Affinity_ev	-2.187
PM7_Ionization_Energy_ev	3.22
PM7_Energy_Gap_ev	5.407
PM7_Global_Hardness_ev	2.7035
PM7_Global_Softness_ev	0.369890882189754
PM7_Chemical_Potential_ev	-0.5165
PM7_Electronigativity_ev	0.5165
PM7_Back_Donation_Energy_ev	-0.675875
PM7_Electrophilicity_ev	0.049338311448122806
OPENEYE_Name	(2~{S},3~{R})-1-(3-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-4-hydroxy-2-methyl-4-oxo-3-[[(~{Z})-3-oxoprop-1-enyl]amino]butane-2-sulfinate
SMILES	c1c[n+]([n-]n1)CC(C)(C(C(=O)O)NC=CC=O)S(=O)[O-]
Canonical_SMILES	C[C@@]([S@@](=O)O)([C@@H](C(=O)O)N/C=CC=O)Cn1ccn[nH]1
InChI	1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/fC10H13N4O5S/h16H/q-1
InChI_3D	1S/C10H15N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,12,13)(H,16,17)(H,18,19)/b3-2-/t8-,10+/m1/s1
AuxInfo	1/1/N:7,3,4,1,2,5,8,9,6,10,14,12,11,13,16,17,19,15,18,20/E:(16,17)(18,19)/F:7,3,4,1,2,5,8,9,6,10,14,12,11,13,16,19,17,15,18,20/E:(18,19)/CRV:14.5/rA:33cCCCCCCCCCCN-NN+NO-OOOOSHHHHHHHHHHHHH/rB:s1;;w3;s3;;;;s6;s7s8s9;;d1s11;d2s8s11;s4s9;;d5;d6;;s6;s10s15d18;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s14;s19;/rC:;-.3065,.9518,0;1.3584,7.0439,0;1.3599,6.0439,0;2.2237,7.5452,0;-.5038,4.5411,0;1.4977,3.5441,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;.4947,5.5426,0;-1.0009,2.6743,0;3.0905,7.0466,0;-1.0025,3.6743,0;-1.0036,4.4063,0;-1.0051,5.4063,0;-.5023,3.5411,0;-.2944,-.4041,0;-.7821,1.1061,0;.925,7.2933,0;1.7933,5.7946,0;2.2229,8.0452,0;1.497,4.0441,0;1.4985,3.0441,0;1.9977,3.5449,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;.0613,5.7919,0;-1.5051,5.4056,0;
Duplicates	DB03834_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03834_s0_p0_t0.sdf