CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101539 (1629)

Formula C₁₂H₁₆N₂O₆P₂S

MW 378.28

InChIKey MELLDVPCTBWZRP-SBUMKTFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

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 2.29

logP 2.0522

PSA 187.84

MR 87.6539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.01253

PM7_Total_Energy_ev -4365.81132

PM7_Electronic_Energy_ev -29274.23859

PM7_Dipole_Debye 3.14397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 338.9

PM7_COSMO_Volue_cubic_ang 403.93

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.582542975368174

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

SMILES c1ccc(cc1)CCc2cnc(s2)NC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)Nc1ncc(s1)CCc1ccccc1)O

InChI 1/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)/f/h14-16,18-19H

InChI_3D 1S/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,10,11,6,7,8,9,12,13,14,15,17,18,16,19,20,21,22,23/E:(2,3)(4,5)(15,16,17,18,19,20)(21,22)/gE:(2,3)/F:1,2,3,4,5,10,11,6,7,8,9,12,13,14,17,18,15,19,20,16,21,22,23/E:(2,3)(4,5)(15,16,18,19)(17,20)(21,22)/rA:39nCCCCCCCCCCCCNNOOOOOOPPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s8s10;;s6d9;s9s12;;;;;;;s12d15s17s18;s12d16s19s20;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s17;s18;s19;s20;/rC:-5.0723,2.4984,0;-4.3313,3.17,0;-4.8668,1.5197,0;-3.3752,2.8597,0;-3.9107,1.2094,0;;-3.16,1.8779,0;-.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;-5.5479,2.6527,0;-4.4362,3.6588,0;-5.2387,1.1855,0;-3.0047,3.1955,0;-3.808,.7201,0;-.2944,-.4041,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-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 CHEMBL101539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.sdf

Formula	C₁₂H₁₆N₂O₆P₂S
MW	378.28
InChIKey	MELLDVPCTBWZRP-SBUMKTFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
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	2.29
logP	2.0522
PSA	187.84
MR	87.6539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.01253
PM7_Total_Energy_ev	-4365.81132
PM7_Electronic_Energy_ev	-29274.23859
PM7_Dipole_Debye	3.14397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	338.9
PM7_COSMO_Volue_cubic_ang	403.93
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.582542975368174
OPENEYE_Name	[[[5-(2-phenylethyl)thiazol-2-yl]amino]-phosphono-methyl]phosphonic acid
SMILES	c1ccc(cc1)CCc2cnc(s2)NC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)Nc1ncc(s1)CCc1ccccc1)O
InChI	1/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)/f/h14-16,18-19H
InChI_3D	1S/C12H16N2O6P2S/c15-21(16,17)12(22(18,19)20)14-11-13-8-10(23-11)7-6-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,10,11,6,7,8,9,12,13,14,15,17,18,16,19,20,21,22,23/E:(2,3)(4,5)(15,16,17,18,19,20)(21,22)/gE:(2,3)/F:1,2,3,4,5,10,11,6,7,8,9,12,13,14,17,18,15,19,20,16,21,22,23/E:(2,3)(4,5)(15,16,18,19)(17,20)(21,22)/rA:39nCCCCCCCCCCCCNNOOOOOOPPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;s8s10;;s6d9;s9s12;;;;;;;s12d15s17s18;s12d16s19s20;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s17;s18;s19;s20;/rC:-5.0723,2.4984,0;-4.3313,3.17,0;-4.8668,1.5197,0;-3.3752,2.8597,0;-3.9107,1.2094,0;;-3.16,1.8779,0;-.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;-5.5479,2.6527,0;-4.4362,3.6588,0;-5.2387,1.1855,0;-3.0047,3.1955,0;-3.808,.7201,0;-.2944,-.4041,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-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	CHEMBL101539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101539.sdf