CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100831 (875)

Formula C₄H₈N₂O₆P₂S

MW 274.12

InChIKey KCMZCJPKBVPPJD-JFCZKQHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

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 0.32

logP 0.267

PSA 187.84

MR 53.3939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.75714

PM7_Total_Energy_ev -3275.08877

PM7_Electronic_Energy_ev -16744.6998

PM7_Dipole_Debye 3.24962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 236.9

PM7_COSMO_Volue_cubic_ang 259.09

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.670556712962963

OPENEYE_Name [phosphono-(thiazol-2-ylamino)methyl]phosphonic acid

SMILES c1csc(n1)NC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)Nc1nccs1)O

InChI 1/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)/f/h6-8,10-11H

InChI_3D 1S/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15/E:(7,8,9,10,11,12)(13,14)/gE:(2,3)/F:1,2,3,4,5,6,9,10,7,11,12,8,13,14,15/E:(7,8,10,11)(9,12)(13,14)/rA:23nCCCCNNOOOOOOPPSHHHHHHHH/rB:d1;;;s1d3;s3s4;;;;;;;s4d7s9s10;s4d8s11s12;s2s3;s1;s2;s4;s6;s9;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;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;-.7821,1.1062,0;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 CHEMBL100831

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.sdf

Formula	C₄H₈N₂O₆P₂S
MW	274.12
InChIKey	KCMZCJPKBVPPJD-JFCZKQHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
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	0.32
logP	0.267
PSA	187.84
MR	53.3939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.75714
PM7_Total_Energy_ev	-3275.08877
PM7_Electronic_Energy_ev	-16744.6998
PM7_Dipole_Debye	3.24962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	236.9
PM7_COSMO_Volue_cubic_ang	259.09
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.670556712962963
OPENEYE_Name	[phosphono-(thiazol-2-ylamino)methyl]phosphonic acid
SMILES	c1csc(n1)NC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)Nc1nccs1)O
InChI	1/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)/f/h6-8,10-11H
InChI_3D	1S/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15/E:(7,8,9,10,11,12)(13,14)/gE:(2,3)/F:1,2,3,4,5,6,9,10,7,11,12,8,13,14,15/E:(7,8,10,11)(9,12)(13,14)/rA:23nCCCCNNOOOOOOPPSHHHHHHHH/rB:d1;;;s1d3;s3s4;;;;;;;s4d7s9s10;s4d8s11s12;s2s3;s1;s2;s4;s6;s9;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;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;-.7821,1.1062,0;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	CHEMBL100831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100831.sdf