CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190801_s0 (104689)

Formula C₃₄H₆₈O₁₃P₂

MW 746.85

InChIKey FXOXMDSPVMXWJV-NSFAQDJFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 40

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 9.05

logP 8.1592

PSA 214.97

MR 193.351

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -827.12436

PM7_Total_Energy_ev -9293.6903

PM7_Electronic_Energy_ev -107452.60928

PM7_Dipole_Debye 3.99719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 726.05

PM7_COSMO_Volue_cubic_ang 978.96

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 3.058379488691178

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] (12~{R})-12-methyltetradecanoate

SMILES C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCC(C)CC

Canonical_SMILES CC[C@H](CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCCC[C@@H](CC)C)C

InChI 1/C34H68O13P2/c1-5-29(3)21-17-13-9-7-8-10-16-20-24-34(37)47-32(28-46-49(41,42)45-26-31(35)25-44-48(38,39)40)27-43-33(36)23-19-15-12-11-14-18-22-30(4)6-2/h29-32,35H,5-28H2,1-4H3,(H,41,42)(H2,38,39,40)/f/h38-39,41H

InChI_3D 1S/C34H68O13P2/c1-5-29(3)21-17-13-9-7-8-10-16-20-24-34(37)47-32(28-46-49(41,42)45-26-31(35)25-44-48(38,39)40)27-43-33(36)23-19-15-12-11-14-18-22-30(4)6-2/h29-32,35H,5-28H2,1-4H3,(H,41,42)(H2,38,39,40)/t29-,30-,31+,32-/m1/s1

AuxInfo 1/1/N:4,3,6,5,10,9,19,18,20,16,17,15,22,21,13,14,24,23,11,12,26,25,7,8,29,30,27,28,32,31,34,33,1,2,39,35,36,37,40,41,38,42,43,45,47,46,44,48,49/E:(38,39,40)(41,42)/F:4,3,6,5,10,9,19,18,20,16,17,15,22,21,13,14,24,23,11,12,26,25,7,8,29,30,27,28,32,31,34,33,1,2,39,35,36,40,41,37,42,38,43,45,47,46,44,48,49/E:(38,39)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s18;s19;s17;s20;s21;s22;s23;s24;;;;;s5s9s25;s6s10s26;s27s28;s29s30;d1;d2;;;s34;;;;s1s27;s2s33;s29;s28;s30;d37s40s41s45;d38s42s46s47;s3;s3;s3;s4;s4;s4;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;s32;s33;s34;s39;s40;s41;s42;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-12.4904,9.0981,0;-5.7321,-5.9282,0;-10.2583,8.9641,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-11.6244,8.5981,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.366,-3.8301,0;-8.1603,6.5981,0;-3.866,-4.6962,0;-9.0263,7.0981,0;-4.366,-5.5622,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-4.866,-6.4282,0;-10.7583,8.0981,0;.5,2.5981,0;4.5981,3.6961,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-12.9234,9.3481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-4.433,-6.6782,0;-11.0083,7.6651,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;

Duplicates ChEBI190801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.sdf

Formula	C₃₄H₆₈O₁₃P₂
MW	746.85
InChIKey	FXOXMDSPVMXWJV-NSFAQDJFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	40
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	9.05
logP	8.1592
PSA	214.97
MR	193.351
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-827.12436
PM7_Total_Energy_ev	-9293.6903
PM7_Electronic_Energy_ev	-107452.60928
PM7_Dipole_Debye	3.99719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	726.05
PM7_COSMO_Volue_cubic_ang	978.96
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	3.058379488691178
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] (12~{R})-12-methyltetradecanoate
SMILES	C(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCC(C)CC
Canonical_SMILES	CC[C@H](CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCCC[C@@H](CC)C)C
InChI	1/C34H68O13P2/c1-5-29(3)21-17-13-9-7-8-10-16-20-24-34(37)47-32(28-46-49(41,42)45-26-31(35)25-44-48(38,39)40)27-43-33(36)23-19-15-12-11-14-18-22-30(4)6-2/h29-32,35H,5-28H2,1-4H3,(H,41,42)(H2,38,39,40)/f/h38-39,41H
InChI_3D	1S/C34H68O13P2/c1-5-29(3)21-17-13-9-7-8-10-16-20-24-34(37)47-32(28-46-49(41,42)45-26-31(35)25-44-48(38,39)40)27-43-33(36)23-19-15-12-11-14-18-22-30(4)6-2/h29-32,35H,5-28H2,1-4H3,(H,41,42)(H2,38,39,40)/t29-,30-,31+,32-/m1/s1
AuxInfo	1/1/N:4,3,6,5,10,9,19,18,20,16,17,15,22,21,13,14,24,23,11,12,26,25,7,8,29,30,27,28,32,31,34,33,1,2,39,35,36,37,40,41,38,42,43,45,47,46,44,48,49/E:(38,39,40)(41,42)/F:4,3,6,5,10,9,19,18,20,16,17,15,22,21,13,14,24,23,11,12,26,25,7,8,29,30,27,28,32,31,34,33,1,2,39,35,36,40,41,37,42,38,43,45,47,46,44,48,49/E:(38,39)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s18;s19;s17;s20;s21;s22;s23;s24;;;;;s5s9s25;s6s10s26;s27s28;s29s30;d1;d2;;;s34;;;;s1s27;s2s33;s29;s28;s30;d37s40s41s45;d38s42s46s47;s3;s3;s3;s4;s4;s4;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;s32;s33;s34;s39;s40;s41;s42;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;-12.4904,9.0981,0;-5.7321,-5.9282,0;-10.2583,8.9641,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-11.6244,8.5981,0;-1.366,-.366,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.366,-2.0981,0;-4.6962,4.5981,0;-2.866,-2.9641,0;-5.5622,5.0981,0;-6.4282,5.5981,0;-7.2942,6.0981,0;-3.366,-3.8301,0;-8.1603,6.5981,0;-3.866,-4.6962,0;-9.0263,7.0981,0;-4.366,-5.5622,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-4.866,-6.4282,0;-10.7583,8.0981,0;.5,2.5981,0;4.5981,3.6961,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-12.9234,9.3481,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-.067,-1.116,0;-.75,-1.299,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-1.799,-.116,0;-1.116,.067,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-4.799,-5.3122,0;-3.933,-5.8122,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;-4.433,-6.6782,0;-11.0083,7.6651,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;
Duplicates	ChEBI190801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190801_s0.sdf