CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197080_s0 (2539931)

Formula C₁₇H₃₁O₆P

MW 362.4

InChIKey HDDYJEDJKYCBQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.1357

PSA 80.87

MR 94.4485

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.36808

PM7_Total_Energy_ev -4457.56564

PM7_Electronic_Energy_ev -33506.70108

PM7_Dipole_Debye 1.33197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 407.65

PM7_COSMO_Volue_cubic_ang 453.79

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.0426470817821545

OPENEYE_Name methyl (2~{S})-7-decyl-2-methoxy-2-oxo-4,5-dihydro-1,3,2$l^{5}-dioxaphosphepine-6-carboxylate

SMILES C1(=C(OP(=O)(OCC1)OC)CCCCCCCCCC)C(=O)OC

Canonical_SMILES CCCCCCCCCCC1=C(CCO[P@@](=O)(O1)OC)C(=O)OC

InChI 1/C17H31O6P/c1-4-5-6-7-8-9-10-11-12-16-15(17(18)20-2)13-14-22-24(19,21-3)23-16/h4-14H2,1-3H3

InChI_3D 1S/C17H31O6P/c1-4-5-6-7-8-9-10-11-12-16-15(17(18)20-2)13-14-22-24(19,21-3)23-16/h4-14H2,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:6,7,8,10,12,14,16,17,15,13,11,9,4,5,1,2,3,18,19,22,23,21,20,24/rA:55cCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s4;;;;s2;s6;s9;s10;s11;s12;s13;s14;s15s16;d3;;s2;s5;s3s7;s8;d19s20s21s23;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.2348,-.9793,0;-1.3548,1.1076,0;.9067,.4218,0;1.8095,-.0242,0;-6.4378,-5.3977,0;-3.0643,1.3866,0;.9276,-3.7251,0;-1.212,-1.1917,0;-6.6503,-4.4205,0;-2.1892,-1.4041,0;-6.8627,-3.4433,0;-3.1663,-1.6165,0;-7.0751,-2.4662,0;-4.1435,-1.8289,0;-6.0979,-2.2537,0;-5.1207,-2.0413,0;-1.1938,2.0946,0;2.2867,-2.2235,0;.3849,-1.7722,0;2.0268,-1.0034,0;-2.2901,.7536,0;1.1592,-2.7522,0;1.3907,-1.7794,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;-5.9493,-5.2915,0;-6.9264,-5.5039,0;-6.3316,-5.8863,0;-3.3808,.9995,0;-2.7478,1.7737,0;-3.4514,1.7031,0;.4412,-3.6093,0;.8119,-4.2115,0;1.414,-3.8408,0;-1.1058,-1.6803,0;-1.3182,-.7031,0;-7.1388,-4.5267,0;-6.1617,-4.3143,0;-2.083,-1.8927,0;-2.2954,-.9155,0;-7.3513,-3.5495,0;-6.3741,-3.3371,0;-3.0601,-2.1051,0;-3.2725,-1.1279,0;-7.1813,-1.9776,0;-7.5637,-2.5724,0;-4.2497,-1.3403,0;-4.0373,-2.3175,0;-6.2041,-1.7652,0;-5.9917,-2.7423,0;-5.0145,-2.5299,0;-5.2269,-1.5527,0;

Duplicates CHEMBL5197080_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.sdf

Formula	C₁₇H₃₁O₆P
MW	362.4
InChIKey	HDDYJEDJKYCBQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.1357
PSA	80.87
MR	94.4485
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.36808
PM7_Total_Energy_ev	-4457.56564
PM7_Electronic_Energy_ev	-33506.70108
PM7_Dipole_Debye	1.33197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	407.65
PM7_COSMO_Volue_cubic_ang	453.79
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.0426470817821545
OPENEYE_Name	methyl (2~{S})-7-decyl-2-methoxy-2-oxo-4,5-dihydro-1,3,2$l^{5}-dioxaphosphepine-6-carboxylate
SMILES	C1(=C(OP(=O)(OCC1)OC)CCCCCCCCCC)C(=O)OC
Canonical_SMILES	CCCCCCCCCCC1=C(CCO[P@@](=O)(O1)OC)C(=O)OC
InChI	1/C17H31O6P/c1-4-5-6-7-8-9-10-11-12-16-15(17(18)20-2)13-14-22-24(19,21-3)23-16/h4-14H2,1-3H3
InChI_3D	1S/C17H31O6P/c1-4-5-6-7-8-9-10-11-12-16-15(17(18)20-2)13-14-22-24(19,21-3)23-16/h4-14H2,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:6,7,8,10,12,14,16,17,15,13,11,9,4,5,1,2,3,18,19,22,23,21,20,24/rA:55cCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s4;;;;s2;s6;s9;s10;s11;s12;s13;s14;s15s16;d3;;s2;s5;s3s7;s8;d19s20s21s23;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.2348,-.9793,0;-1.3548,1.1076,0;.9067,.4218,0;1.8095,-.0242,0;-6.4378,-5.3977,0;-3.0643,1.3866,0;.9276,-3.7251,0;-1.212,-1.1917,0;-6.6503,-4.4205,0;-2.1892,-1.4041,0;-6.8627,-3.4433,0;-3.1663,-1.6165,0;-7.0751,-2.4662,0;-4.1435,-1.8289,0;-6.0979,-2.2537,0;-5.1207,-2.0413,0;-1.1938,2.0946,0;2.2867,-2.2235,0;.3849,-1.7722,0;2.0268,-1.0034,0;-2.2901,.7536,0;1.1592,-2.7522,0;1.3907,-1.7794,0;.5998,.8165,0;1.2228,.8092,0;1.925,.4623,0;2.3095,-.0279,0;-5.9493,-5.2915,0;-6.9264,-5.5039,0;-6.3316,-5.8863,0;-3.3808,.9995,0;-2.7478,1.7737,0;-3.4514,1.7031,0;.4412,-3.6093,0;.8119,-4.2115,0;1.414,-3.8408,0;-1.1058,-1.6803,0;-1.3182,-.7031,0;-7.1388,-4.5267,0;-6.1617,-4.3143,0;-2.083,-1.8927,0;-2.2954,-.9155,0;-7.3513,-3.5495,0;-6.3741,-3.3371,0;-3.0601,-2.1051,0;-3.2725,-1.1279,0;-7.1813,-1.9776,0;-7.5637,-2.5724,0;-4.2497,-1.3403,0;-4.0373,-2.3175,0;-6.2041,-1.7652,0;-5.9917,-2.7423,0;-5.0145,-2.5299,0;-5.2269,-1.5527,0;
Duplicates	CHEMBL5197080_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197080_s0.sdf