CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187558_s0 (101973)

Formula C₃₈H₆₇O₁₀P

MW 714.92

InChIKey KXHFMVUHXOUNHN-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.42

logP 8.9948

PSA 158.63

MR 199.773

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.21233

PM7_Total_Energy_ev -8704.36822

PM7_Electronic_Energy_ev -107008.39096

PM7_Dipole_Debye 1.3937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 663.3

PM7_COSMO_Volue_cubic_ang 1008.1

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.929878416824724

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(CO)O)CC=CCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,35-36,39-40H,3-4,6,8-9,14-15,18-34H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,35-36,39-40H,3-4,6,8-9,14-15,18-34H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-/t35-,36+/m0/s1

AuxInfo 1/1/N:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,35,34,36,37,38,9,10,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,35,34,36,37,38,9,10,42,43,39,40,44,41,45,47,48,46,49/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17s21;s18;s19;s20;s22;s24;s25;s26;s27s30;s28s29;;;;;s33s35;s34s36;d9;d10;;s33;s37;;s9s34;s10s38;s35;s36;d41s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s38;s42;s43;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,-11.866,0;-13.366,-11.366,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-15.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,-12.866,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-12.5,-14.866,0;-5,-1.7321,0;-12.5,-13.866,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-6,-1.7321,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-8.5,2.134,0;-12.5,-1.866,0;-10.5,2.134,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-7.5,2.134,0;-9.5,3.134,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-12.067,-11.616,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-15.866,0;-12,-15.866,0;-12.5,-16.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,-12.866,0;-12,-12.866,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12,-14.866,0;-13,-14.866,0;-5,-1.2321,0;-5,-2.2321,0;-13,-13.866,0;-12,-13.866,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-8.5,1.634,0;-8.5,2.634,0;-13,-1.866,0;-12,-1.866,0;-10.5,2.634,0;-10.5,1.634,0;-12,.134,0;-13,.134,0;-9.5,1.634,0;-13,-.866,0;-7.25,1.701,0;-9.067,3.384,0;-13.75,2.567,0;

Duplicates ChEBI187558_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.sdf

Formula	C₃₈H₆₇O₁₀P
MW	714.92
InChIKey	KXHFMVUHXOUNHN-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.42
logP	8.9948
PSA	158.63
MR	199.773
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.21233
PM7_Total_Energy_ev	-8704.36822
PM7_Electronic_Energy_ev	-107008.39096
PM7_Dipole_Debye	1.3937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	663.3
PM7_COSMO_Volue_cubic_ang	1008.1
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.929878416824724
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(CO)O)CC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,35-36,39-40H,3-4,6,8-9,14-15,18-34H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C38H67O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,35-36,39-40H,3-4,6,8-9,14-15,18-34H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-/t35-,36+/m0/s1
AuxInfo	1/1/N:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,35,34,36,37,38,9,10,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,35,34,36,37,38,9,10,42,43,39,40,44,41,45,47,48,46,49/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17s21;s18;s19;s20;s22;s24;s25;s26;s27s30;s28s29;;;;;s33s35;s34s36;d9;d10;;s33;s37;;s9s34;s10s38;s35;s36;d41s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s38;s42;s43;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,-11.866,0;-13.366,-11.366,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-15.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,-12.866,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-12.5,-14.866,0;-5,-1.7321,0;-12.5,-13.866,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-6,-1.7321,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-8.5,2.134,0;-12.5,-1.866,0;-10.5,2.134,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-7.5,2.134,0;-9.5,3.134,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-12.067,-11.616,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-15.866,0;-12,-15.866,0;-12.5,-16.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,-12.866,0;-12,-12.866,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-12,-14.866,0;-13,-14.866,0;-5,-1.2321,0;-5,-2.2321,0;-13,-13.866,0;-12,-13.866,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-8.5,1.634,0;-8.5,2.634,0;-13,-1.866,0;-12,-1.866,0;-10.5,2.634,0;-10.5,1.634,0;-12,.134,0;-13,.134,0;-9.5,1.634,0;-13,-.866,0;-7.25,1.701,0;-9.067,3.384,0;-13.75,2.567,0;
Duplicates	ChEBI187558_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187558_s0.sdf