CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192087 (2534456)

Formula C₂₁H₁₉N₂O₆PS

MW 458.42

InChIKey LYKCAJWQFDOSBA-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.9609

PSA 151.95

MR 118.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.29663

PM7_Total_Energy_ev -5333.1388

PM7_Electronic_Energy_ev -42677.77905

PM7_Dipole_Debye 2.15426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 428.39

PM7_COSMO_Volue_cubic_ang 493.71

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.1503804347826088

OPENEYE_Name [2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] dihydrogen phosphate

SMILES c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OP(=O)(O)O)OC)c4cccs4

Canonical_SMILES COc1cc(cc(c1OP(=O)(O)O)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1

InChI 1/C21H19N2O6PS/c1-27-15-11-14(12-16(28-2)20(15)29-30(24,25)26)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-31-17/h3-12H,1-2H3,(H,22,23)(H2,24,25,26)/f/h23-25H

InChI_3D 1S/C21H19N2O6PS/c1-27-15-11-14(12-16(28-2)20(15)29-30(24,25)26)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-31-17/h3-12H,1-2H3,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,22,23,24,25,26,27,28,29,30,31/E:(1,2)(4,5)(7,8)(11,12)(15,16)(24,25,26)(27,28)/F:20,21,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,22,23,25,26,24,27,28,29,30,31/E:(1,2)(4,5)(7,8)(11,12)(15,16)(24,25)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s16d19;s17s19;;;;s13s20;s14s21;s15;d24s25s26s29;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s25;s26;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;2.4709,2.2382,0;3.0049,.5874,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;3.0442,4.9278,0;4.4895,-.7528,0;1.0014,0,0;.5007,1.5426,0;4.3602,3.3732,0;5.5473,4.1419,0;6.3159,2.9548,0;3.7884,4.2599,0;4.7016,.2244,0;5.1289,2.1861,0;5.3381,3.164,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.0993,2.5727,0;2.8996,.0986,0;-3.3532,1.1084,0;2.7102,4.5557,0;3.3782,5.2999,0;2.6721,5.2617,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;.4999,2.0426,0;5.1762,4.4769,0;6.4698,2.479,0;

Duplicates CHEMBL5192087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.sdf

Formula	C₂₁H₁₉N₂O₆PS
MW	458.42
InChIKey	LYKCAJWQFDOSBA-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.9609
PSA	151.95
MR	118.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.29663
PM7_Total_Energy_ev	-5333.1388
PM7_Electronic_Energy_ev	-42677.77905
PM7_Dipole_Debye	2.15426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	428.39
PM7_COSMO_Volue_cubic_ang	493.71
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.1503804347826088
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] dihydrogen phosphate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OP(=O)(O)O)OC)c4cccs4
Canonical_SMILES	COc1cc(cc(c1OP(=O)(O)O)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C21H19N2O6PS/c1-27-15-11-14(12-16(28-2)20(15)29-30(24,25)26)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-31-17/h3-12H,1-2H3,(H,22,23)(H2,24,25,26)/f/h23-25H
InChI_3D	1S/C21H19N2O6PS/c1-27-15-11-14(12-16(28-2)20(15)29-30(24,25)26)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-31-17/h3-12H,1-2H3,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,22,23,24,25,26,27,28,29,30,31/E:(1,2)(4,5)(7,8)(11,12)(15,16)(24,25,26)(27,28)/F:20,21,1,2,3,4,5,6,7,10,8,9,11,12,13,14,18,16,17,15,19,22,23,25,26,24,27,28,29,30,31/E:(1,2)(4,5)(7,8)(11,12)(15,16)(24,25)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s16d19;s17s19;;;;s13s20;s14s21;s15;d24s25s26s29;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s25;s26;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;2.4709,2.2382,0;3.0049,.5874,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;3.0442,4.9278,0;4.4895,-.7528,0;1.0014,0,0;.5007,1.5426,0;4.3602,3.3732,0;5.5473,4.1419,0;6.3159,2.9548,0;3.7884,4.2599,0;4.7016,.2244,0;5.1289,2.1861,0;5.3381,3.164,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.0993,2.5727,0;2.8996,.0986,0;-3.3532,1.1084,0;2.7102,4.5557,0;3.3782,5.2999,0;2.6721,5.2617,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;.4999,2.0426,0;5.1762,4.4769,0;6.4698,2.479,0;
Duplicates	CHEMBL5192087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192087.sdf