CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04695_s0 (5017)

Formula C₁₅H₂₈O₆P₂S

MW 398.39

InChIKey MYMLCRQRXFRQGP-AXLNRMEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.3485

PSA 148.98

MR 102.285

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.1405

PM7_Total_Energy_ev -4525.55406

PM7_Electronic_Energy_ev -33975.79124

PM7_Dipole_Debye 3.85726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 391.39

PM7_COSMO_Volue_cubic_ang 490.05

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.358892413838637

OPENEYE_Name phosphonooxy-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-phosphinic acid

SMILES C(=C(C)C)CCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C

Canonical_SMILES C/C(=CCS[P@@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H

InChI_3D 1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

AuxInfo 1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,18,19,17,20,21,22,23,24/E:(1,2)(16,17,18)(19,20)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,18,19,16,20,17,21,22,23,24/E:(1,2)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;;d16s18s19s21;d17s20s21;s13s23;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;-1.5981,5.4282,0;.5,7.7942,0;-1.232,6.7942,0;-.232,5.0622,0;1.866,7.4282,0;.134,6.4282,0;-.732,5.9282,0;1,6.9282,0;1.5,6.0622,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;-1.732,6.7942,0;.268,5.0622,0;1.866,7.9282,0;

Duplicates DB04695_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.sdf

Formula	C₁₅H₂₈O₆P₂S
MW	398.39
InChIKey	MYMLCRQRXFRQGP-AXLNRMEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.3485
PSA	148.98
MR	102.285
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.1405
PM7_Total_Energy_ev	-4525.55406
PM7_Electronic_Energy_ev	-33975.79124
PM7_Dipole_Debye	3.85726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	391.39
PM7_COSMO_Volue_cubic_ang	490.05
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.358892413838637
OPENEYE_Name	phosphonooxy-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-phosphinic acid
SMILES	C(=C(C)C)CCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C
Canonical_SMILES	C/C(=CCS[P@@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H
InChI_3D	1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
AuxInfo	1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,18,19,17,20,21,22,23,24/E:(1,2)(16,17,18)(19,20)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,18,19,16,20,17,21,22,23,24/E:(1,2)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;;d16s18s19s21;d17s20s21;s13s23;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;-1.5981,5.4282,0;.5,7.7942,0;-1.232,6.7942,0;-.232,5.0622,0;1.866,7.4282,0;.134,6.4282,0;-.732,5.9282,0;1,6.9282,0;1.5,6.0622,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;-1.732,6.7942,0;.268,5.0622,0;1.866,7.9282,0;
Duplicates	DB04695_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04695_s0.sdf