CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186978 (101443)

Formula C₃₉H₇₇O₈P

MW 705.01

InChIKey RVRKTELVIZPMGA-DBVKRTKPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.62

logP 12.0737

PSA 129.17

MR 204.229

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.97329

PM7_Total_Energy_ev -8375.88205

PM7_Electronic_Energy_ev -92673.30212

PM7_Dipole_Debye 2.60469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 784.59

PM7_COSMO_Volue_cubic_ang 992.99

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 2.7670247967479673

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] docosanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCC

InChI 1/C39H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/f/h42-43H

InChI_3D 1S/C39H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,32,34,36,35,33,31,29,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,32,34,36,35,33,31,29,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34s35;;;s37s38;d1;d2;;;;s1s37;s2s39;s38;d42s43s44s47;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;/rC:;-1.634,2.366,0;-6.5,-11.2583,0;-1.634,23.366,0;-.5,-.866,0;-1.634,3.366,0;-6,-10.3923,0;-1.634,22.366,0;-1,-1.7321,0;-1.634,4.366,0;-5.5,-9.5263,0;-1.634,21.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-5,-8.6603,0;-1.634,20.366,0;-2,-3.4641,0;-1.634,6.366,0;-4.5,-7.7942,0;-1.634,19.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-4,-6.9282,0;-1.634,18.366,0;-3,-5.1962,0;-1.634,8.366,0;-3.5,-6.0622,0;-1.634,17.366,0;-1.634,9.366,0;-1.634,16.366,0;-1.634,10.366,0;-1.634,15.366,0;-1.634,11.366,0;-1.634,14.366,0;-1.634,12.366,0;-1.634,13.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-1.134,23.366,0;-2.134,23.366,0;-1.634,23.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.134,22.366,0;-1.134,22.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,21.366,0;-1.134,21.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,20.366,0;-1.134,20.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,19.366,0;-1.134,19.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,18.366,0;-1.134,18.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,17.366,0;-1.134,17.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,16.366,0;-1.134,16.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates ChEBI186978

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.sdf

Formula	C₃₉H₇₇O₈P
MW	705.01
InChIKey	RVRKTELVIZPMGA-DBVKRTKPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.62
logP	12.0737
PSA	129.17
MR	204.229
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.97329
PM7_Total_Energy_ev	-8375.88205
PM7_Electronic_Energy_ev	-92673.30212
PM7_Dipole_Debye	2.60469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	784.59
PM7_COSMO_Volue_cubic_ang	992.99
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	2.7670247967479673
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCCCCCC
InChI	1/C39H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D	1S/C39H77O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,32,34,36,35,33,31,29,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,32,34,36,35,33,31,29,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34s35;;;s37s38;d1;d2;;;;s1s37;s2s39;s38;d42s43s44s47;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;/rC:;-1.634,2.366,0;-6.5,-11.2583,0;-1.634,23.366,0;-.5,-.866,0;-1.634,3.366,0;-6,-10.3923,0;-1.634,22.366,0;-1,-1.7321,0;-1.634,4.366,0;-5.5,-9.5263,0;-1.634,21.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-5,-8.6603,0;-1.634,20.366,0;-2,-3.4641,0;-1.634,6.366,0;-4.5,-7.7942,0;-1.634,19.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-4,-6.9282,0;-1.634,18.366,0;-3,-5.1962,0;-1.634,8.366,0;-3.5,-6.0622,0;-1.634,17.366,0;-1.634,9.366,0;-1.634,16.366,0;-1.634,10.366,0;-1.634,15.366,0;-1.634,11.366,0;-1.634,14.366,0;-1.634,12.366,0;-1.634,13.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-1.134,23.366,0;-2.134,23.366,0;-1.634,23.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.134,22.366,0;-1.134,22.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.134,21.366,0;-1.134,21.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.134,20.366,0;-1.134,20.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.134,19.366,0;-1.134,19.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,7.366,0;-2.134,7.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,18.366,0;-1.134,18.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,17.366,0;-1.134,17.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,16.366,0;-1.134,16.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	ChEBI186978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186978.sdf