CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18144_s0 (6857)

Formula C₄₅H₇₆O₇P₂

MW 791.04

InChIKey IVLBHBFTRNVIAP-YQENEGPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 32

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 8.59

logP 14.9909

PSA 132.91

MR 237.145

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.37768

PM7_Total_Energy_ev -8977.38498

PM7_Electronic_Energy_ev -122599.96825

PM7_Dipole_Debye 2.49

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 710.82

PM7_COSMO_Volue_cubic_ang 1087.28

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 3.67376025024742

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate

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

InChI 1/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H

InChI_3D 1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,46,48,49,47,50,51,52,53,54/E:(1,2)(46,47,48)(49,50)/F:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,48,49,46,50,47,51,52,53,54/E:(1,2)(46,47)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11s29;s12s30;s13s31;s14s32;s15s33;s16s34;s17s35;s18s36;;;;;;s37;;d46s48s49s52;d47s50s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;s45;s48;s49;s50;/rC:;-1,3.4641,0;-3.5,6.0622,0;-4.5,9.5263,0;-5.5,12.9904,0;-6.5,16.4545,0;-7.5,19.9186,0;-8.5,23.3827,0;-9.5,26.8468,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;-6,12.1244,0;-7,15.5885,0;-8,19.0526,0;-9,22.5167,0;-10,25.9808,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-10,22.5167,0;-11,25.9808,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-5,10.3923,0;-6,13.8564,0;-7,17.3205,0;-8,20.7846,0;-9,24.2487,0;-8.5,26.8468,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-5.5,11.2583,0;-6.5,14.7224,0;-7.5,18.1865,0;-8.5,21.6506,0;-9.5,25.1147,0;-6.5,29.8468,0;-6.5,25.8468,0;-7.5,28.8468,0;-5.5,28.8468,0;-5.5,26.8468,0;-7.5,26.8468,0;-6.5,27.8468,0;-6.5,28.8468,0;-6.5,26.8468,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-4,9.5263,0;-5,12.9904,0;-6,16.4545,0;-7,19.9186,0;-8,23.3827,0;-9.75,27.2798,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-8,16.0885,0;-8.5,15.5885,0;-8,15.0885,0;-9,19.5526,0;-9,18.5526,0;-9.5,19.0526,0;-10,23.0167,0;-10,22.0167,0;-10.5,22.5167,0;-11,26.4808,0;-11,25.4808,0;-11.5,25.9808,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.567,14.1064,0;-6.433,13.6064,0;-6.567,17.5705,0;-7.433,17.0705,0;-7.567,21.0346,0;-8.433,20.5346,0;-8.567,24.4987,0;-9.433,23.9987,0;-8.5,26.3468,0;-8.5,27.3468,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.933,11.0083,0;-5.067,11.5083,0;-6.933,14.4724,0;-6.067,14.9724,0;-7.933,17.9365,0;-7.067,18.4365,0;-8.933,21.4006,0;-8.067,21.9006,0;-9.933,24.8647,0;-9.067,25.3647,0;-7.75,29.2798,0;-5.25,28.4138,0;-5.25,26.4138,0;

Duplicates ChEBI18144_s0;ChEBI53044_s0;ChEBI81089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.sdf

Formula	C₄₅H₇₆O₇P₂
MW	791.04
InChIKey	IVLBHBFTRNVIAP-YQENEGPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	32
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	8.59
logP	14.9909
PSA	132.91
MR	237.145
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.37768
PM7_Total_Energy_ev	-8977.38498
PM7_Electronic_Energy_ev	-122599.96825
PM7_Dipole_Debye	2.49
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	710.82
PM7_COSMO_Volue_cubic_ang	1087.28
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	3.67376025024742
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)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(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI	1/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D	1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,46,48,49,47,50,51,52,53,54/E:(1,2)(46,47,48)(49,50)/F:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,1,38,2,39,3,40,4,41,5,42,6,43,7,44,8,45,9,37,10,11,12,13,14,15,16,17,18,48,49,46,50,47,51,52,53,54/E:(1,2)(46,47)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11s29;s12s30;s13s31;s14s32;s15s33;s16s34;s17s35;s18s36;;;;;;s37;;d46s48s49s52;d47s50s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;s45;s48;s49;s50;/rC:;-1,3.4641,0;-3.5,6.0622,0;-4.5,9.5263,0;-5.5,12.9904,0;-6.5,16.4545,0;-7.5,19.9186,0;-8.5,23.3827,0;-9.5,26.8468,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;-6,12.1244,0;-7,15.5885,0;-8,19.0526,0;-9,22.5167,0;-10,25.9808,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-10,22.5167,0;-11,25.9808,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-5,10.3923,0;-6,13.8564,0;-7,17.3205,0;-8,20.7846,0;-9,24.2487,0;-8.5,26.8468,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-5.5,11.2583,0;-6.5,14.7224,0;-7.5,18.1865,0;-8.5,21.6506,0;-9.5,25.1147,0;-6.5,29.8468,0;-6.5,25.8468,0;-7.5,28.8468,0;-5.5,28.8468,0;-5.5,26.8468,0;-7.5,26.8468,0;-6.5,27.8468,0;-6.5,28.8468,0;-6.5,26.8468,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-4,9.5263,0;-5,12.9904,0;-6,16.4545,0;-7,19.9186,0;-8,23.3827,0;-9.75,27.2798,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-8,16.0885,0;-8.5,15.5885,0;-8,15.0885,0;-9,19.5526,0;-9,18.5526,0;-9.5,19.0526,0;-10,23.0167,0;-10,22.0167,0;-10.5,22.5167,0;-11,26.4808,0;-11,25.4808,0;-11.5,25.9808,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.567,14.1064,0;-6.433,13.6064,0;-6.567,17.5705,0;-7.433,17.0705,0;-7.567,21.0346,0;-8.433,20.5346,0;-8.567,24.4987,0;-9.433,23.9987,0;-8.5,26.3468,0;-8.5,27.3468,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.933,11.0083,0;-5.067,11.5083,0;-6.933,14.4724,0;-6.067,14.9724,0;-7.933,17.9365,0;-7.067,18.4365,0;-8.933,21.4006,0;-8.067,21.9006,0;-9.933,24.8647,0;-9.067,25.3647,0;-7.75,29.2798,0;-5.25,28.4138,0;-5.25,26.4138,0;
Duplicates	ChEBI18144_s0;ChEBI53044_s0;ChEBI81089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18144_s0.sdf