CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192313_s0_p7 (105947)

Formula C₄₁H₇₂NO₈P

MW 738

InChIKey IHWFKTNVBRSXIE-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 39

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.02

logP 10.2199

PSA 145.81

MR 215.361

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.91763

PM7_Total_Energy_ev -8734.7364

PM7_Electronic_Energy_ev -109650.68684

PM7_Dipole_Debye 9.5171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 744.23

PM7_COSMO_Volue_cubic_ang 1035.99

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 2.0078742239349174

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tetradecanoyloxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,27,29,39H,3-10,12,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/f/h42H

InChI_3D 1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,27,29,39H,3-10,12,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/p+1/b13-11-,17-16-,20-19-,24-22-,29-27-/t39-/m1/s1

AuxInfo 1/1/N:13,14,23,24,27,28,25,30,20,32,10,34,8,36,18,6,4,16,2,1,15,3,35,5,17,33,7,31,9,29,19,26,21,22,37,38,39,40,41,11,12,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s19;s12;s13;s14;s20;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d11;d12;;;s11s39;s12s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-5.5,6.0622,0;-4.2679,8.6603,0;4.5,-9.5263,0;6.9904,15.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-5,5.1962,0;-3.4019,9.1603,0;4,-8.6603,0;6.1244,14.6603,0;3,-6.9282,0;-2.5359,9.6603,0;3.5,-7.7942,0;5.2583,14.1603,0;-1.6699,10.1603,0;4.3923,13.6603,0;-.8038,10.6603,0;3.5263,13.1603,0;.0622,11.1603,0;2.6603,12.6603,0;.9282,11.6603,0;1.7942,12.1603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-6.5,6.0622,0;-4.2679,7.6603,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-5.134,9.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.2404,14.7272,0;6.7404,15.5933,0;7.4234,15.4103,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.433,4.9462,0;-4.567,5.4462,0;-3.1519,8.7272,0;-3.6519,9.5933,0;4.433,-8.4103,0;3.567,-8.9103,0;5.8744,15.0933,0;6.3744,14.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.2859,9.2272,0;-2.7859,10.0933,0;3.933,-7.5442,0;3.067,-8.0442,0;5.0083,14.5933,0;5.5083,13.7272,0;-1.4199,9.7272,0;-1.9199,10.5933,0;4.1423,14.0933,0;4.6423,13.2272,0;-.5538,10.2272,0;-1.0538,11.0933,0;3.2763,13.5933,0;3.7763,12.7272,0;.3122,10.7272,0;-.1878,11.5933,0;2.4103,13.0933,0;2.9103,12.2272,0;1.1782,11.2272,0;.6782,12.0933,0;1.5442,12.5933,0;2.0442,11.7272,0;-8.567,14.1064,0;-9.433,13.6064,0;-8.933,12.7404,0;-8.067,13.2404,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;-9.067,14.9724,0;-9.933,14.4724,0;-9.75,15.1554,0;

Duplicates ChEBI192313_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.sdf

Formula	C₄₁H₇₂NO₈P
MW	738
InChIKey	IHWFKTNVBRSXIE-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	39
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.02
logP	10.2199
PSA	145.81
MR	215.361
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.91763
PM7_Total_Energy_ev	-8734.7364
PM7_Electronic_Energy_ev	-109650.68684
PM7_Dipole_Debye	9.5171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	744.23
PM7_COSMO_Volue_cubic_ang	1035.99
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	2.0078742239349174
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,27,29,39H,3-10,12,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D	1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,27,29,39H,3-10,12,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/p+1/b13-11-,17-16-,20-19-,24-22-,29-27-/t39-/m1/s1
AuxInfo	1/1/N:13,14,23,24,27,28,25,30,20,32,10,34,8,36,18,6,4,16,2,1,15,3,35,5,17,33,7,31,9,29,19,26,21,22,37,38,39,40,41,11,12,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s19;s12;s13;s14;s20;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d11;d12;;;s11s39;s12s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-5.5,6.0622,0;-4.2679,8.6603,0;4.5,-9.5263,0;6.9904,15.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-5,5.1962,0;-3.4019,9.1603,0;4,-8.6603,0;6.1244,14.6603,0;3,-6.9282,0;-2.5359,9.6603,0;3.5,-7.7942,0;5.2583,14.1603,0;-1.6699,10.1603,0;4.3923,13.6603,0;-.8038,10.6603,0;3.5263,13.1603,0;.0622,11.1603,0;2.6603,12.6603,0;.9282,11.6603,0;1.7942,12.1603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-6.5,6.0622,0;-4.2679,7.6603,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-5.134,9.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.2404,14.7272,0;6.7404,15.5933,0;7.4234,15.4103,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.433,4.9462,0;-4.567,5.4462,0;-3.1519,8.7272,0;-3.6519,9.5933,0;4.433,-8.4103,0;3.567,-8.9103,0;5.8744,15.0933,0;6.3744,14.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.2859,9.2272,0;-2.7859,10.0933,0;3.933,-7.5442,0;3.067,-8.0442,0;5.0083,14.5933,0;5.5083,13.7272,0;-1.4199,9.7272,0;-1.9199,10.5933,0;4.1423,14.0933,0;4.6423,13.2272,0;-.5538,10.2272,0;-1.0538,11.0933,0;3.2763,13.5933,0;3.7763,12.7272,0;.3122,10.7272,0;-.1878,11.5933,0;2.4103,13.0933,0;2.9103,12.2272,0;1.1782,11.2272,0;.6782,12.0933,0;1.5442,12.5933,0;2.0442,11.7272,0;-8.567,14.1064,0;-9.433,13.6064,0;-8.933,12.7404,0;-8.067,13.2404,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;-9.067,14.9724,0;-9.933,14.4724,0;-9.75,15.1554,0;
Duplicates	ChEBI192313_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192313_s0_p7.sdf