CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100335 (357)

Formula C₅H₁₀N₂O₆P₂S

MW 288.15

InChIKey RMVOBMKURSHNFJ-DRXRTTKGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.5754

PSA 187.84

MR 58.3599

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.15722

PM7_Total_Energy_ev -3425.23491

PM7_Electronic_Energy_ev -18374.47144

PM7_Dipole_Debye 2.86561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 255.83

PM7_COSMO_Volue_cubic_ang 279.34

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.6072575114304377

OPENEYE_Name [[(5-methylthiazol-2-yl)amino]-phosphono-methyl]phosphonic acid

SMILES c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)C

Canonical_SMILES Cc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O

InChI 1/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)/f/h7-9,11-12H

InChI_3D 1S/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,10,11,9,12,13,14,15,16/E:(8,9,10,11,12,13)(14,15)/gE:(2,3)/F:4,1,2,3,5,6,7,10,11,8,12,13,9,14,15,16/E:(8,9,11,12)(10,13)(14,15)/rA:26nCCCCCNNOOOOOOPPSHHHHHHHHHH/rB:d1;;s2;;s1d3;s3s5;;;;;;;s5d8s10s11;s5d9s12s13;s2s3;s1;s4;s4;s4;s5;s7;s10;s11;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.1874,2.4683,0;1.0014,0,0;2.9782,1.4905,0;2.0003,1.6997,0;4.3745,3.237,0;2.4187,3.6554,0;1.2316,2.8868,0;3.956,1.2813,0;5.1431,2.0499,0;2.2095,2.6776,0;4.1652,2.2591,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.292,2.9573,0;3.3493,1.1554,0;2.0476,3.9905,0;1.0778,3.3625,0;4.3272,.9462,0;5.4782,2.421,0;

Duplicates CHEMBL100335

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.sdf

Formula	C₅H₁₀N₂O₆P₂S
MW	288.15
InChIKey	RMVOBMKURSHNFJ-DRXRTTKGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.5754
PSA	187.84
MR	58.3599
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.15722
PM7_Total_Energy_ev	-3425.23491
PM7_Electronic_Energy_ev	-18374.47144
PM7_Dipole_Debye	2.86561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	255.83
PM7_COSMO_Volue_cubic_ang	279.34
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.6072575114304377
OPENEYE_Name	[[(5-methylthiazol-2-yl)amino]-phosphono-methyl]phosphonic acid
SMILES	c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)C
Canonical_SMILES	Cc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O
InChI	1/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)/f/h7-9,11-12H
InChI_3D	1S/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,10,11,9,12,13,14,15,16/E:(8,9,10,11,12,13)(14,15)/gE:(2,3)/F:4,1,2,3,5,6,7,10,11,8,12,13,9,14,15,16/E:(8,9,11,12)(10,13)(14,15)/rA:26nCCCCCNNOOOOOOPPSHHHHHHHHHH/rB:d1;;s2;;s1d3;s3s5;;;;;;;s5d8s10s11;s5d9s12s13;s2s3;s1;s4;s4;s4;s5;s7;s10;s11;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.1874,2.4683,0;1.0014,0,0;2.9782,1.4905,0;2.0003,1.6997,0;4.3745,3.237,0;2.4187,3.6554,0;1.2316,2.8868,0;3.956,1.2813,0;5.1431,2.0499,0;2.2095,2.6776,0;4.1652,2.2591,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.292,2.9573,0;3.3493,1.1554,0;2.0476,3.9905,0;1.0778,3.3625,0;4.3272,.9462,0;5.4782,2.421,0;
Duplicates	CHEMBL100335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.sdf