CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100295 (317)

Formula C₇H₁₄N₂O₆P₂S

MW 316.2

InChIKey TUWDIXVIOBTDEV-RADANHNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 3

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 1.41

logP 1.2195

PSA 187.84

MR 67.9739

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.07017

PM7_Total_Energy_ev -3725.14176

PM7_Electronic_Energy_ev -21655.59246

PM7_Dipole_Debye 2.7797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 293.73

PM7_COSMO_Volue_cubic_ang 322.8

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.577963141443084

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

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

Canonical_SMILES CCCc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O

InChI 1/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H

InChI_3D 1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:4,6,5,1,2,3,7,8,9,10,12,13,11,14,15,16,17,18/E:(10,11,12,13,14,15)(16,17)/gE:(2,3)/F:4,6,5,1,2,3,7,8,9,12,13,10,14,15,11,16,17,18/E:(10,11,13,14)(12,15)(16,17)/rA:32nCCCCCCCNNOOOOOOPPSHHHHHHHHHHHHHH/rB:d1;;;s2;s4s5;;s1d3;s3s7;;;;;;;s7d10s12s13;s7d11s14s15;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s9;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;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 CHEMBL100295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.sdf

Formula	C₇H₁₄N₂O₆P₂S
MW	316.2
InChIKey	TUWDIXVIOBTDEV-RADANHNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	3
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	1.41
logP	1.2195
PSA	187.84
MR	67.9739
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.07017
PM7_Total_Energy_ev	-3725.14176
PM7_Electronic_Energy_ev	-21655.59246
PM7_Dipole_Debye	2.7797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	293.73
PM7_COSMO_Volue_cubic_ang	322.8
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.577963141443084
OPENEYE_Name	[phosphono-[(5-propylthiazol-2-yl)amino]methyl]phosphonic acid
SMILES	c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)CCC
Canonical_SMILES	CCCc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O
InChI	1/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H
InChI_3D	1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:4,6,5,1,2,3,7,8,9,10,12,13,11,14,15,16,17,18/E:(10,11,12,13,14,15)(16,17)/gE:(2,3)/F:4,6,5,1,2,3,7,8,9,12,13,10,14,15,11,16,17,18/E:(10,11,13,14)(12,15)(16,17)/rA:32nCCCCCCCNNOOOOOOPPSHHHHHHHHHHHHHH/rB:d1;;;s2;s4s5;;s1d3;s3s7;;;;;;;s7d10s12s13;s7d11s14s15;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s9;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;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	CHEMBL100295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.sdf