CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12004 (9735)

Formula C₁₉H₂₃O₁₀PS

MW 474.42

InChIKey LXENKEWVEVKKGV-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.859

PSA 156.01

MR 113.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.56872

PM7_Total_Energy_ev -5950.20984

PM7_Electronic_Energy_ev -46192.3599

PM7_Dipole_Debye 5.7904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 453.39

PM7_COSMO_Volue_cubic_ang 511.96

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.759536444677504

OPENEYE_Name [2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)vinyl]sulfonylmethyl]phenyl] dihydrogen phosphate

SMILES c1cc(c(cc1CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC)OP(=O)(O)O)OC

Canonical_SMILES COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC

InChI 1/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+

AuxInfo 1/1/N:16,15,17,18,1,2,13,14,3,4,5,19,7,10,6,8,11,12,9,20,23,24,21,22,26,25,27,28,29,30,31/E:(3,4)(10,11)(17,18)(20,21,22)(23,24)(27,28)/F:16,15,17,18,1,2,13,14,3,4,5,19,7,10,6,8,11,12,9,23,24,20,21,22,26,25,27,28,29,30,31/E:(3,4)(10,11)(17,18)(20,21)(23,24)(27,28)/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;w13;;;;;s7;;;;;;s8s15;s10s16;s11s17;s12s18;s9;d20s23s24s29;s14s19d21d22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;-.9109,-3.095,0;.588,-3.9691,0;.5956,-2.2342,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.4172,-3.9647,0;-.4096,-2.2297,0;1.0995,-3.1039,0;1.0968,-1.3689,0;2.0968,-1.3703,0;-2.3886,3.3732,0;-.4274,-5.6967,0;-1.907,-1.3593,0;2.5956,-3.9765,0;1.7328,-.0038,0;1.7321,4.7604,0;3.0994,.3603,0;3.4634,-1.0063,0;.366,5.1264,0;1.366,3.3944,0;-2.3856,2.3732,0;-.9223,-4.8278,0;-.907,-1.3622,0;2.0995,-3.1083,0;0,3.7604,0;.866,4.2604,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4109,-3.0928,0;.8348,-4.404,0;.8475,-.9355,0;2.3462,-1.8037,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.0071,-5.4493,0;-.8618,-5.9442,0;-.1799,-6.1312,0;-1.9056,-.8593,0;-1.9085,-1.8593,0;-2.407,-1.3578,0;2.1615,-4.2246,0;3.0297,-3.7284,0;2.8437,-4.4106,0;1.9834,.4289,0;1.4822,-.4364,0;.616,5.5594,0;1.866,3.3944,0;

Duplicates DB12004

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.sdf

Formula	C₁₉H₂₃O₁₀PS
MW	474.42
InChIKey	LXENKEWVEVKKGV-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.859
PSA	156.01
MR	113.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.56872
PM7_Total_Energy_ev	-5950.20984
PM7_Electronic_Energy_ev	-46192.3599
PM7_Dipole_Debye	5.7904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	453.39
PM7_COSMO_Volue_cubic_ang	511.96
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.759536444677504
OPENEYE_Name	[2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)vinyl]sulfonylmethyl]phenyl] dihydrogen phosphate
SMILES	c1cc(c(cc1CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC)OP(=O)(O)O)OC
Canonical_SMILES	COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC
InChI	1/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+
AuxInfo	1/1/N:16,15,17,18,1,2,13,14,3,4,5,19,7,10,6,8,11,12,9,20,23,24,21,22,26,25,27,28,29,30,31/E:(3,4)(10,11)(17,18)(20,21,22)(23,24)(27,28)/F:16,15,17,18,1,2,13,14,3,4,5,19,7,10,6,8,11,12,9,23,24,20,21,22,26,25,27,28,29,30,31/E:(3,4)(10,11)(17,18)(20,21)(23,24)(27,28)/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;d4s5;s4d6;d5s6;s6;w13;;;;;s7;;;;;;s8s15;s10s16;s11s17;s12s18;s9;d20s23s24s29;s14s19d21d22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;-.9109,-3.095,0;.588,-3.9691,0;.5956,-2.2342,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.4172,-3.9647,0;-.4096,-2.2297,0;1.0995,-3.1039,0;1.0968,-1.3689,0;2.0968,-1.3703,0;-2.3886,3.3732,0;-.4274,-5.6967,0;-1.907,-1.3593,0;2.5956,-3.9765,0;1.7328,-.0038,0;1.7321,4.7604,0;3.0994,.3603,0;3.4634,-1.0063,0;.366,5.1264,0;1.366,3.3944,0;-2.3856,2.3732,0;-.9223,-4.8278,0;-.907,-1.3622,0;2.0995,-3.1083,0;0,3.7604,0;.866,4.2604,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4109,-3.0928,0;.8348,-4.404,0;.8475,-.9355,0;2.3462,-1.8037,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.0071,-5.4493,0;-.8618,-5.9442,0;-.1799,-6.1312,0;-1.9056,-.8593,0;-1.9085,-1.8593,0;-2.407,-1.3578,0;2.1615,-4.2246,0;3.0297,-3.7284,0;2.8437,-4.4106,0;1.9834,.4289,0;1.4822,-.4364,0;.616,5.5594,0;1.866,3.3944,0;
Duplicates	DB12004
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12004.sdf