CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17613_s0 (6504)

Formula C₃₅H₆₀O₇P₂

MW 654.8

InChIKey LSJLEXWXRKTZAJ-OXWJLTIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 11.5379

PSA 132.91

MR 190.023

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.23842

PM7_Total_Energy_ev -7532.91039

PM7_Electronic_Energy_ev -88313.42987

PM7_Dipole_Debye 2.06412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 620.96

PM7_COSMO_Volue_cubic_ang 907.71

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 3.6479893444928964

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl] phosphono hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/f/h36-37,39H

InChI_3D 1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,36,38,39,37,40,41,42,43,44/E:(1,2)(36,37,38)(39,40)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,38,39,36,40,37,41,42,43,44/E:(1,2)(36,37)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;w2;w3;w4;w5;w6;w7;s8;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s9s23;s10s24;s11s25;s12s26;s13s27;s14s28;;;;;;s29;;d36s38s39s42;d37s40s41s42;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;s38;s39;s40;/rC:;-2.5,2.5981,0;-5,0,0;-7.5,-2.5981,0;-10,-5.1962,0;-12.5,-7.7942,0;-13.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;-9,-5.1962,0;-11.5,-7.7942,0;-14,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,-.866,0;-6,-3.4641,0;-8.5,-6.0622,0;-11,-8.6603,0;-15,-10.3923,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-8,-3.4641,0;-10.5,-6.0622,0;-13,-8.6602,0;-12.5,-11.2583,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-8.5,-4.3301,0;-11,-6.9282,0;-13.5,-9.5263,0;-10.5,-14.2583,0;-10.5,-10.2583,0;-11.5,-13.2583,0;-9.5,-13.2583,0;-9.5,-11.2583,0;-11.5,-11.2583,0;-10.5,-12.2583,0;-10.5,-13.2583,0;-10.5,-11.2583,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-7.75,-2.1651,0;-10.25,-4.7631,0;-12.75,-7.3612,0;-13.75,-11.6913,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,-.616,0;-3.933,-1.116,0;-3.25,-1.299,0;-6.433,-3.7141,0;-5.567,-3.2141,0;-5.75,-3.8971,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-8.25,-6.4952,0;-11.433,-8.9103,0;-10.567,-8.4103,0;-10.75,-9.0933,0;-15,-10.8923,0;-15,-9.8923,0;-15.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-3.433,1.9821,0;-2.567,1.4821,0;-5.933,-.616,0;-5.067,-1.116,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-10.933,-5.8122,0;-10.067,-6.3122,0;-12.567,-8.9102,0;-13.433,-8.4102,0;-12.5,-10.7583,0;-12.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,.616,0;-3.933,1.116,0;-5.567,-1.9821,0;-6.433,-1.4821,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.567,-7.1782,0;-11.433,-6.6782,0;-13.933,-9.2763,0;-13.067,-9.7763,0;-11.75,-13.6913,0;-9.25,-12.8253,0;-9.25,-10.8253,0;

Duplicates ChEBI17613_s0;ChEBI53046_s0;ChEBI81087_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.sdf

Formula	C₃₅H₆₀O₇P₂
MW	654.8
InChIKey	LSJLEXWXRKTZAJ-OXWJLTIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	11.5379
PSA	132.91
MR	190.023
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.23842
PM7_Total_Energy_ev	-7532.91039
PM7_Electronic_Energy_ev	-88313.42987
PM7_Dipole_Debye	2.06412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	620.96
PM7_COSMO_Volue_cubic_ang	907.71
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	3.6479893444928964
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/f/h36-37,39H
InChI_3D	1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,36,38,39,37,40,41,42,43,44/E:(1,2)(36,37,38)(39,40)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,30,2,31,3,32,4,33,5,34,6,35,7,29,8,9,10,11,12,13,14,38,39,36,40,37,41,42,43,44/E:(1,2)(36,37)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;w2;w3;w4;w5;w6;w7;s8;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s9s23;s10s24;s11s25;s12s26;s13s27;s14s28;;;;;;s29;;d36s38s39s42;d37s40s41s42;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;s38;s39;s40;/rC:;-2.5,2.5981,0;-5,0,0;-7.5,-2.5981,0;-10,-5.1962,0;-12.5,-7.7942,0;-13.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;-9,-5.1962,0;-11.5,-7.7942,0;-14,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,-.866,0;-6,-3.4641,0;-8.5,-6.0622,0;-11,-8.6603,0;-15,-10.3923,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-8,-3.4641,0;-10.5,-6.0622,0;-13,-8.6602,0;-12.5,-11.2583,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-8.5,-4.3301,0;-11,-6.9282,0;-13.5,-9.5263,0;-10.5,-14.2583,0;-10.5,-10.2583,0;-11.5,-13.2583,0;-9.5,-13.2583,0;-9.5,-11.2583,0;-11.5,-11.2583,0;-10.5,-12.2583,0;-10.5,-13.2583,0;-10.5,-11.2583,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-7.75,-2.1651,0;-10.25,-4.7631,0;-12.75,-7.3612,0;-13.75,-11.6913,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,-.616,0;-3.933,-1.116,0;-3.25,-1.299,0;-6.433,-3.7141,0;-5.567,-3.2141,0;-5.75,-3.8971,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-8.25,-6.4952,0;-11.433,-8.9103,0;-10.567,-8.4103,0;-10.75,-9.0933,0;-15,-10.8923,0;-15,-9.8923,0;-15.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-3.433,1.9821,0;-2.567,1.4821,0;-5.933,-.616,0;-5.067,-1.116,0;-8.433,-3.2141,0;-7.567,-3.7141,0;-10.933,-5.8122,0;-10.067,-6.3122,0;-12.567,-8.9102,0;-13.433,-8.4102,0;-12.5,-10.7583,0;-12.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,.616,0;-3.933,1.116,0;-5.567,-1.9821,0;-6.433,-1.4821,0;-8.067,-4.5801,0;-8.933,-4.0801,0;-10.567,-7.1782,0;-11.433,-6.6782,0;-13.933,-9.2763,0;-13.067,-9.7763,0;-11.75,-13.6913,0;-9.25,-12.8253,0;-9.25,-10.8253,0;
Duplicates	ChEBI17613_s0;ChEBI53046_s0;ChEBI81087_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17613_s0.sdf