CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186658_s0_p7 (101163)

Formula C₃₁H₅₆NO₁₀P

MW 633.76

InChIKey GFCRYWOYJDLNJO-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.19

logP 5.1407

PSA 183.11

MR 170.075

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.17608

PM7_Total_Energy_ev -7881.55126

PM7_Electronic_Energy_ev -90199.249

PM7_Dipole_Debye 8.54775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 592

PM7_COSMO_Volue_cubic_ang 852.48

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.156711563560428

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C31H56NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,28-29,34H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/f/h32H

InChI_3D 1S/C31H56NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,28-29,34H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/p+1/b10-9-,20-18+/t28-,29-/m1/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,26,5,27,28,29,30,31,6,7,32,33,37,34,35,36,38,39,41,42,40,43/E:(37,38)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;s26;;;s2s25;s28s29;s26;d5;d6;d7;;s30;;s6s28;s7s31;s27;s29;d36s38s41s42;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s31;s32;s32;s37;s32;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;8.6962,-3.0622,0;7.8301,-3.5622,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;9.5622,-2.5622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.5981,-3.6962,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;6.9641,-4.0622,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-.25,1.299,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;8.9462,-3.4952,0;8.4462,-2.6292,0;8.0801,-3.9952,0;7.5801,-3.1292,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;9.8122,-2.9952,0;9.3122,-2.1292,0;-1.299,-1.9821,0;9.9952,-2.3122,0;

Duplicates ChEBI186658_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.sdf

Formula	C₃₁H₅₆NO₁₀P
MW	633.76
InChIKey	GFCRYWOYJDLNJO-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.19
logP	5.1407
PSA	183.11
MR	170.075
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.17608
PM7_Total_Energy_ev	-7881.55126
PM7_Electronic_Energy_ev	-90199.249
PM7_Dipole_Debye	8.54775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	592
PM7_COSMO_Volue_cubic_ang	852.48
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.156711563560428
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C31H56NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,28-29,34H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/f/h32H
InChI_3D	1S/C31H56NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,28-29,34H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/p+1/b10-9-,20-18+/t28-,29-/m1/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,1,25,2,11,12,26,5,27,28,29,30,31,6,7,32,33,37,34,35,36,38,39,41,42,40,43/E:(37,38)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;s26;;;s2s25;s28s29;s26;d5;d6;d7;;s30;;s6s28;s7s31;s27;s29;d36s38s41s42;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s31;s32;s32;s37;s32;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;8.6962,-3.0622,0;7.8301,-3.5622,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;9.5622,-2.5622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.5981,-3.6962,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;6.9641,-4.0622,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-.25,1.299,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;8.9462,-3.4952,0;8.4462,-2.6292,0;8.0801,-3.9952,0;7.5801,-3.1292,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;9.8122,-2.9952,0;9.3122,-2.1292,0;-1.299,-1.9821,0;9.9952,-2.3122,0;
Duplicates	ChEBI186658_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186658_s0_p7.sdf