CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100830 (874)

Formula C₆H₁₂N₂O₆P₂S

MW 302.18

InChIKey YSJQLDQAEFWLQE-DJRWFMEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

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 0.91

logP 0.8294

PSA 187.84

MR 63.1669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.90631

PM7_Total_Energy_ev -3575.1772

PM7_Electronic_Energy_ev -20045.96582

PM7_Dipole_Debye 2.79376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 273.79

PM7_COSMO_Volue_cubic_ang 300.25

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 2.5795505211726386

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

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

Canonical_SMILES CCc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O

InChI 1/C6H12N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,6H,2H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/f/h8-10,12-13H

InChI_3D 1S/C6H12N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,6H,2H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,11,12,10,13,14,15,16,17/E:(9,10,11,12,13,14)(15,16)/gE:(2,3)/F:4,5,1,2,3,6,7,8,11,12,9,13,14,10,15,16,17/E:(9,10,12,13)(11,14)(15,16)/rA:29nCCCCCCNNOOOOOOPPSHHHHHHHHHHHH/rB:d1;;;s2s4;;s1d3;s3s6;;;;;;;s6d9s11s12;s6d10s13s14;s2s3;s1;s4;s4;s4;s5;s5;s6;s8;s11;s12;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.2089,1.5692,0;-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;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;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 CHEMBL100830

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.sdf

Formula	C₆H₁₂N₂O₆P₂S
MW	302.18
InChIKey	YSJQLDQAEFWLQE-DJRWFMEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
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	0.91
logP	0.8294
PSA	187.84
MR	63.1669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.90631
PM7_Total_Energy_ev	-3575.1772
PM7_Electronic_Energy_ev	-20045.96582
PM7_Dipole_Debye	2.79376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	273.79
PM7_COSMO_Volue_cubic_ang	300.25
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	2.5795505211726386
OPENEYE_Name	[[(5-ethylthiazol-2-yl)amino]-phosphono-methyl]phosphonic acid
SMILES	c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)CC
Canonical_SMILES	CCc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O
InChI	1/C6H12N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,6H,2H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/f/h8-10,12-13H
InChI_3D	1S/C6H12N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,6H,2H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,11,12,10,13,14,15,16,17/E:(9,10,11,12,13,14)(15,16)/gE:(2,3)/F:4,5,1,2,3,6,7,8,11,12,9,13,14,10,15,16,17/E:(9,10,12,13)(11,14)(15,16)/rA:29nCCCCCCNNOOOOOOPPSHHHHHHHHHHHH/rB:d1;;;s2s4;;s1d3;s3s6;;;;;;;s6d9s11s12;s6d10s13s14;s2s3;s1;s4;s4;s4;s5;s5;s6;s8;s11;s12;s13;s14;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.2089,1.5692,0;-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;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;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	CHEMBL100830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100830.sdf