CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191914_s0 (105632)

Formula C₃₅H₆₇O₁₀P

MW 678.88

InChIKey XAYIQVVVDQWTIA-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 39

Unbranched_Chain 16

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 9.31

logP 8.4965

PSA 158.63

MR 186.774

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -609.34141

PM7_Total_Energy_ev -8337.70681

PM7_Electronic_Energy_ev -95902.04144

PM7_Dipole_Debye 5.12377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 690.89

PM7_COSMO_Volue_cubic_ang 936.82

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.8434800407444114

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-heptadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h14-15,32-33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h14-15,32-33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/b15-14-/t32-,33+/m0/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,19,27,13,29,7,1,2,8,14,28,20,26,25,21,22,15,16,9,10,30,32,31,33,34,35,3,4,39,40,36,37,38,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,19,27,13,29,7,1,2,8,14,28,20,26,25,21,22,15,16,9,10,30,32,31,33,34,35,3,4,39,40,36,37,41,38,42,44,45,43,46/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20s22;s21;s24;s26;s27s28;;;;;s30s32;s31s33;d3;d4;;s30;s34;;s3s31;s4s35;s32;s33;d38s41s44s45;s1;s2;s5;s5;s5;s6;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;s35;s39;s40;s41;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;-3.5,6.0622,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-3,5.1962,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-2.5,4.3301,0;-4.5263,-15.1603,0;-1.5,2.5981,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-2,3.4641,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;5.5981,-3.6962,0;4.134,-9.1603,0;6.5981,-5.4282,0;5.866,-8.1603,0;6.0981,-4.5622,0;5,-8.6603,0;4.134,-11.1603,0;3,-8.6603,0;8.4641,-6.6603,0;5.0981,-2.8301,0;6.9641,-4.0622,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;5.1651,-3.9462,0;6.0311,-3.4462,0;4.384,-9.5933,0;3.884,-8.7272,0;7.0311,-5.1782,0;6.1651,-5.6782,0;5.616,-7.7272,0;6.116,-8.5933,0;5.6651,-4.8122,0;5.25,-9.0933,0;4.5981,-2.8301,0;6.9641,-3.5622,0;8.5981,-8.0263,0;

Duplicates ChEBI191914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.sdf

Formula	C₃₅H₆₇O₁₀P
MW	678.88
InChIKey	XAYIQVVVDQWTIA-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	39
Unbranched_Chain	16
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	9.31
logP	8.4965
PSA	158.63
MR	186.774
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-609.34141
PM7_Total_Energy_ev	-8337.70681
PM7_Electronic_Energy_ev	-95902.04144
PM7_Dipole_Debye	5.12377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	690.89
PM7_COSMO_Volue_cubic_ang	936.82
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.8434800407444114
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h14-15,32-33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h14-15,32-33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/b15-14-/t32-,33+/m0/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,19,27,13,29,7,1,2,8,14,28,20,26,25,21,22,15,16,9,10,30,32,31,33,34,35,3,4,39,40,36,37,38,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,19,27,13,29,7,1,2,8,14,28,20,26,25,21,22,15,16,9,10,30,32,31,33,34,35,3,4,39,40,36,37,41,38,42,44,45,43,46/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s20s22;s21;s24;s26;s27s28;;;;;s30s32;s31s33;d3;d4;;s30;s34;;s3s31;s4s35;s32;s33;d38s41s44s45;s1;s2;s5;s5;s5;s6;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;s35;s39;s40;s41;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;-3.5,6.0622,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-3,5.1962,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-2.5,4.3301,0;-4.5263,-15.1603,0;-1.5,2.5981,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-2,3.4641,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;5.5981,-3.6962,0;4.134,-9.1603,0;6.5981,-5.4282,0;5.866,-8.1603,0;6.0981,-4.5622,0;5,-8.6603,0;4.134,-11.1603,0;3,-8.6603,0;8.4641,-6.6603,0;5.0981,-2.8301,0;6.9641,-4.0622,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;5.1651,-3.9462,0;6.0311,-3.4462,0;4.384,-9.5933,0;3.884,-8.7272,0;7.0311,-5.1782,0;6.1651,-5.6782,0;5.616,-7.7272,0;6.116,-8.5933,0;5.6651,-4.8122,0;5.25,-9.0933,0;4.5981,-2.8301,0;6.9641,-3.5622,0;8.5981,-8.0263,0;
Duplicates	ChEBI191914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191914_s0.sdf