CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186385_s0 (100922)

Formula C₄₆H₇₄O₁₃P₂

MW 897.03

InChIKey CIVIANHBKXRQIE-UTULOZGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 2

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 8.76

logP 11.1126

PSA 214.97

MR 246.769

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.27977

PM7_Total_Energy_ev -10843.26863

PM7_Electronic_Energy_ev -143753.44852

PM7_Dipole_Debye 4.68294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 783.17

PM7_COSMO_Volue_cubic_ang 1235.51

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.9772770063544365

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(COP(=O)(O)O)O

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

InChI 1/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H

InChI_3D 1S/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

AuxInfo 1/1/N:21,22,30,31,15,16,11,12,26,27,7,9,5,10,24,29,3,14,1,23,2,4,18,25,33,6,36,8,38,28,40,13,39,17,37,32,34,35,43,44,41,42,46,45,19,20,51,47,48,49,52,53,50,54,55,57,59,58,56,60,61/E:(50,51,52)(53,54)/F:21,22,30,31,15,16,11,12,26,27,7,9,5,10,24,29,3,14,1,23,2,4,18,25,33,6,36,8,38,28,40,13,39,17,37,32,34,35,43,44,41,42,46,45,19,20,51,47,48,52,53,49,54,50,55,57,59,58,56,60,61/E:(50,51)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;s1s2;s3s5;s4s6;s7s11;s9s12;s8s13;s10s14;s15s21;s16s22;s17;s18;s19;s20s32;s33;s34;s36;s37;s38s39;;;;;s41s42;s43s44;d19;d20;;;s46;;;;s19s41;s20s45;s43;s42;s44;d49s52s53s57;d50s54s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8.134,16.9641,0;9,16.4641,0;-5,-1.7321,0;8.134,18.9641,0;4,3.4641,0;9,14.4641,0;-5.5,-2.5981,0;7.268,19.4641,0;4.5,4.3301,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;7.268,21.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;8.134,17.9641,0;3,3.4641,0;9,15.4641,0;-5,-3.4641,0;7.268,20.4641,0;5.5,4.3301,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,4.4641,0;9,2.4641,0;13,.4641,0;11,.4641,0;9,3.4641,0;12,.4641,0;10.7321,5.4641,0;8,5.1962,0;16,.4641,0;8,.4641,0;12,1.4641,0;15,1.4641,0;15,-.5359,0;9,-.5359,0;9,5.4641,0;8,3.4641,0;14,.4641,0;9,1.4641,0;10,.4641,0;15,.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7.701,16.7141,0;9.433,16.7141,0;-5.25,-1.299,0;8.567,19.2141,0;4.25,3.0311,0;8.567,14.2141,0;-6,-2.5981,0;6.8349,19.2141,0;4.25,4.7631,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,21.4641,0;6.768,21.4641,0;7.268,21.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;8.634,17.9641,0;7.634,17.9641,0;3,2.9641,0;3,3.9641,0;8.5,15.4641,0;9.5,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;7.768,20.4641,0;6.768,20.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;13,-.0359,0;13,.9641,0;11,.9641,0;11,-.0359,0;9.5,3.4641,0;12,-.0359,0;12.433,1.7141,0;15.433,1.7141,0;14.567,-.7859,0;8.567,-.7859,0;

Duplicates ChEBI186385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.sdf

Formula	C₄₆H₇₄O₁₃P₂
MW	897.03
InChIKey	CIVIANHBKXRQIE-UTULOZGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	2
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	8.76
logP	11.1126
PSA	214.97
MR	246.769
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.27977
PM7_Total_Energy_ev	-10843.26863
PM7_Electronic_Energy_ev	-143753.44852
PM7_Dipole_Debye	4.68294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	783.17
PM7_COSMO_Volue_cubic_ang	1235.51
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.9772770063544365
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O
InChI	1/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/f/h50-51,53H
InChI_3D	1S/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1
AuxInfo	1/1/N:21,22,30,31,15,16,11,12,26,27,7,9,5,10,24,29,3,14,1,23,2,4,18,25,33,6,36,8,38,28,40,13,39,17,37,32,34,35,43,44,41,42,46,45,19,20,51,47,48,49,52,53,50,54,55,57,59,58,56,60,61/E:(50,51,52)(53,54)/F:21,22,30,31,15,16,11,12,26,27,7,9,5,10,24,29,3,14,1,23,2,4,18,25,33,6,36,8,38,28,40,13,39,17,37,32,34,35,43,44,41,42,46,45,19,20,51,47,48,52,53,49,54,50,55,57,59,58,56,60,61/E:(50,51)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;s1s2;s3s5;s4s6;s7s11;s9s12;s8s13;s10s14;s15s21;s16s22;s17;s18;s19;s20s32;s33;s34;s36;s37;s38s39;;;;;s41s42;s43s44;d19;d20;;;s46;;;;s19s41;s20s45;s43;s42;s44;d49s52s53s57;d50s54s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8.134,16.9641,0;9,16.4641,0;-5,-1.7321,0;8.134,18.9641,0;4,3.4641,0;9,14.4641,0;-5.5,-2.5981,0;7.268,19.4641,0;4.5,4.3301,0;9.866,13.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;7.268,21.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;8.134,17.9641,0;3,3.4641,0;9,15.4641,0;-5,-3.4641,0;7.268,20.4641,0;5.5,4.3301,0;9.866,12.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,11.9641,0;9.866,7.9641,0;9.866,10.9641,0;9.866,8.9641,0;9.866,9.9641,0;9,4.4641,0;9,2.4641,0;13,.4641,0;11,.4641,0;9,3.4641,0;12,.4641,0;10.7321,5.4641,0;8,5.1962,0;16,.4641,0;8,.4641,0;12,1.4641,0;15,1.4641,0;15,-.5359,0;9,-.5359,0;9,5.4641,0;8,3.4641,0;14,.4641,0;9,1.4641,0;10,.4641,0;15,.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7.701,16.7141,0;9.433,16.7141,0;-5.25,-1.299,0;8.567,19.2141,0;4.25,3.0311,0;8.567,14.2141,0;-6,-2.5981,0;6.8349,19.2141,0;4.25,4.7631,0;10.299,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.768,21.4641,0;6.768,21.4641,0;7.268,21.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;8.634,17.9641,0;7.634,17.9641,0;3,2.9641,0;3,3.9641,0;8.5,15.4641,0;9.5,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;7.768,20.4641,0;6.768,20.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,12.9641,0;10.366,12.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,11.9641,0;10.366,11.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;13,-.0359,0;13,.9641,0;11,.9641,0;11,-.0359,0;9.5,3.4641,0;12,-.0359,0;12.433,1.7141,0;15.433,1.7141,0;14.567,-.7859,0;8.567,-.7859,0;
Duplicates	ChEBI186385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186385_s0.sdf