CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16275_s0 (5517)

Formula C₄₀H₆₈O₇P₂

MW 722.92

InChIKey IKKLDISSULFFQO-CMDLNCQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 29

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 7.62

logP 13.2644

PSA 132.91

MR 213.584

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.53785

PM7_Total_Energy_ev -8255.10889

PM7_Electronic_Energy_ev -105684.80962

PM7_Dipole_Debye 3.75419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 646.93

PM7_COSMO_Volue_cubic_ang 1014.28

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 3.884230552423901

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate

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

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

InChI 1/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/f/h41-42,44H

InChI_3D 1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,41,43,44,42,45,46,47,48,49/E:(1,2)(41,42,43)(44,45)/F:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,43,44,41,45,42,46,47,48,49/E:(1,2)(41,42)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s10s26;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;;;;;;s33;;d41s43s44s47;d42s45s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;s43;s44;s45;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-12.5,12.9904,0;-14.732,11.8564,0;-18.1961,10.8564,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;-14.7321,12.8564,0;-17.3301,10.3564,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-11,13.8564,0;-15.5981,13.3564,0;-17.3301,9.3564,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-13,13.8564,0;-15.5981,11.3564,0;-18.1961,11.8564,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-13.866,13.3564,0;-16.4641,10.8564,0;-21.1962,13.8564,0;-17.1962,13.8564,0;-20.1962,12.8564,0;-20.1962,14.8564,0;-18.1962,14.8564,0;-18.1962,12.8564,0;-19.1962,13.8564,0;-20.1962,13.8564,0;-18.1962,13.8564,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-12.75,12.5574,0;-14.299,11.6064,0;-18.6292,10.6064,0;-.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;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-11.433,14.1064,0;-10.567,13.6064,0;-10.75,14.2894,0;-15.8481,12.9234,0;-15.3481,13.7894,0;-16.0311,13.6064,0;-17.8301,9.3564,0;-16.8301,9.3564,0;-17.3301,8.8564,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-8.433,8.4103,0;-7.567,8.9103,0;-10.933,11.0083,0;-10.067,11.5083,0;-13.25,14.2894,0;-12.567,14.1064,0;-15.8481,11.7894,0;-15.3481,10.9234,0;-17.6961,11.8564,0;-18.6961,11.8564,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-10.567,12.3744,0;-11.433,11.8744,0;-14.116,13.7894,0;-13.616,12.9234,0;-16.2141,10.4234,0;-16.7141,11.2894,0;-20.6292,12.6064,0;-19.7631,15.1064,0;-17.7631,15.1064,0;

Duplicates ChEBI16275_s0;ChEBI53045_s0;ChEBI81088_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.sdf

Formula	C₄₀H₆₈O₇P₂
MW	722.92
InChIKey	IKKLDISSULFFQO-CMDLNCQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	29
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	7.62
logP	13.2644
PSA	132.91
MR	213.584
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.53785
PM7_Total_Energy_ev	-8255.10889
PM7_Electronic_Energy_ev	-105684.80962
PM7_Dipole_Debye	3.75419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	646.93
PM7_COSMO_Volue_cubic_ang	1014.28
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	3.884230552423901
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/f/h41-42,44H
InChI_3D	1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,41,43,44,42,45,46,47,48,49/E:(1,2)(41,42,43)(44,45)/F:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,34,2,35,3,36,4,37,5,38,6,39,7,40,8,33,9,10,11,12,13,14,15,16,43,44,41,45,42,46,47,48,49/E:(1,2)(41,42)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s10s26;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;;;;;;s33;;d41s43s44s47;d42s45s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;s43;s44;s45;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-12.5,12.9904,0;-14.732,11.8564,0;-18.1961,10.8564,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;-14.7321,12.8564,0;-17.3301,10.3564,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-11,13.8564,0;-15.5981,13.3564,0;-17.3301,9.3564,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-13,13.8564,0;-15.5981,11.3564,0;-18.1961,11.8564,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-13.866,13.3564,0;-16.4641,10.8564,0;-21.1962,13.8564,0;-17.1962,13.8564,0;-20.1962,12.8564,0;-20.1962,14.8564,0;-18.1962,14.8564,0;-18.1962,12.8564,0;-19.1962,13.8564,0;-20.1962,13.8564,0;-18.1962,13.8564,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-12.75,12.5574,0;-14.299,11.6064,0;-18.6292,10.6064,0;-.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;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-11.433,14.1064,0;-10.567,13.6064,0;-10.75,14.2894,0;-15.8481,12.9234,0;-15.3481,13.7894,0;-16.0311,13.6064,0;-17.8301,9.3564,0;-16.8301,9.3564,0;-17.3301,8.8564,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-8.433,8.4103,0;-7.567,8.9103,0;-10.933,11.0083,0;-10.067,11.5083,0;-13.25,14.2894,0;-12.567,14.1064,0;-15.8481,11.7894,0;-15.3481,10.9234,0;-17.6961,11.8564,0;-18.6961,11.8564,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-10.567,12.3744,0;-11.433,11.8744,0;-14.116,13.7894,0;-13.616,12.9234,0;-16.2141,10.4234,0;-16.7141,11.2894,0;-20.6292,12.6064,0;-19.7631,15.1064,0;-17.7631,15.1064,0;
Duplicates	ChEBI16275_s0;ChEBI53045_s0;ChEBI81088_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16275_s0.sdf