CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101987 (2138)

Formula C₄H₇NO₆P₂S₂

MW 291.17

InChIKey ZLLPHFAGWFGVDT-RWPUQTAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 0.8742

PSA 201.11

MR 55.8092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.1184

PM7_Total_Energy_ev -3252.1665

PM7_Electronic_Energy_ev -16434.71665

PM7_Dipole_Debye 1.44059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 241.72

PM7_COSMO_Volue_cubic_ang 270.8

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 2.9713142250530784

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

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

Canonical_SMILES OP(=O)(C(P(=O)(O)O)Sc1nccs1)O

InChI 1/C4H7NO6P2S2/c6-12(7,8)4(13(9,10)11)15-3-5-1-2-14-3/h1-2,4H,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H

InChI_3D 1S/C4H7NO6P2S2/c6-12(7,8)4(13(9,10)11)15-3-5-1-2-14-3/h1-2,4H,(H2,6,7,8)(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,5,8,9,6,10,11,7,12,13,14,15/E:(6,7,9,10)(8,11)(12,13)/rA:22nCCCCNOOOOOOPPSSHHHHHHH/rB:d1;;;s1d3;;;;;;;s4d6s8s9;s4d7s10s11;s2s3;s3s4;s1;s2;s4;s8;s9;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;1.0014,0,0;4.3745,3.237,0;2.0003,1.6997,0;3.956,1.2813,0;5.1431,2.0499,0;2.4187,3.6554,0;1.2316,2.8868,0;4.1652,2.2591,0;2.2095,2.6776,0;.5007,1.5426,0;2.9782,1.4905,0;-.2944,-.4041,0;-.7821,1.1062,0;3.292,2.9573,0;4.3272,.9462,0;5.4782,2.421,0;2.0476,3.9905,0;1.0778,3.3625,0;

Duplicates CHEMBL101987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.sdf

Formula	C₄H₇NO₆P₂S₂
MW	291.17
InChIKey	ZLLPHFAGWFGVDT-RWPUQTAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	0.8742
PSA	201.11
MR	55.8092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.1184
PM7_Total_Energy_ev	-3252.1665
PM7_Electronic_Energy_ev	-16434.71665
PM7_Dipole_Debye	1.44059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	241.72
PM7_COSMO_Volue_cubic_ang	270.8
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	2.9713142250530784
OPENEYE_Name	[phosphono(thiazol-2-ylsulfanyl)methyl]phosphonic acid
SMILES	c1csc(n1)SC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)Sc1nccs1)O
InChI	1/C4H7NO6P2S2/c6-12(7,8)4(13(9,10)11)15-3-5-1-2-14-3/h1-2,4H,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H
InChI_3D	1S/C4H7NO6P2S2/c6-12(7,8)4(13(9,10)11)15-3-5-1-2-14-3/h1-2,4H,(H2,6,7,8)(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,5,8,9,6,10,11,7,12,13,14,15/E:(6,7,9,10)(8,11)(12,13)/rA:22nCCCCNOOOOOOPPSSHHHHHHH/rB:d1;;;s1d3;;;;;;;s4d6s8s9;s4d7s10s11;s2s3;s3s4;s1;s2;s4;s8;s9;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1874,2.4683,0;1.0014,0,0;4.3745,3.237,0;2.0003,1.6997,0;3.956,1.2813,0;5.1431,2.0499,0;2.4187,3.6554,0;1.2316,2.8868,0;4.1652,2.2591,0;2.2095,2.6776,0;.5007,1.5426,0;2.9782,1.4905,0;-.2944,-.4041,0;-.7821,1.1062,0;3.292,2.9573,0;4.3272,.9462,0;5.4782,2.421,0;2.0476,3.9905,0;1.0778,3.3625,0;
Duplicates	CHEMBL101987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101987.sdf