CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186263_s0 (100807)

Formula C₃₄H₆₀NO₁₀P

MW 673.82

InChIKey WNAATOSKONAYRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.24

logP 6.8132

PSA 152.31

MR 181.944

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.85398

PM7_Total_Energy_ev -8303.79672

PM7_Electronic_Energy_ev -104145.53931

PM7_Dipole_Debye 11.3104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 565.29

PM7_COSMO_Volue_cubic_ang 886

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.28924795631626

OPENEYE_Name [(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C34H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,32H,5-11,14-20,22,24-26,28-30H2,1-4H3

InChI_3D 1S/C34H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,32H,5-11,14-20,22,24-26,28-30H2,1-4H3/p+1/b13-12-,23-21+/t32-/m1/s1

AuxInfo 1/0/N:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,1,15,2,16,17,30,5,31,32,33,6,34,7,8,35,37,38,39,40,36,41,42,44,45,43,46/E:(2,3,4)(40,41)/CRV:35+1,40-1/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;;;s3;s4;s6;s7;s8;s9;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;s30;;;s32s33;s10s11s12s30;;d5;d6;d7;d8;;s7s32;s8s34;s31;s33;s36d41s44s45;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s30;s31;s31;s32;s32;s33;s33;s34;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6962,0;-11.9282,-1.1962,0;-11.5622,-2.5622,0;-10.5622,-.8301,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1962,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6962,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1962,0;.1962,-9.1962,0;7.9904,-12.6962,0;-10.1962,-2.1962,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-7.0981,-2.8301,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.7321,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9462,0;-12.1782,-1.6292,0;-11.6782,-.7631,0;-12.3612,-.9462,0;-11.9952,-2.3122,0;-11.1292,-2.8122,0;-11.8122,-2.9952,0;-10.1292,-1.0801,0;-10.9952,-.5801,0;-10.3122,-.3971,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.9462,-1.7631,0;-10.4462,-2.6292,0;-9.5801,-3.1292,0;-9.0801,-2.2631,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-5.25,-5.6292,0;

Duplicates ChEBI186263_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.sdf

Formula	C₃₄H₆₀NO₁₀P
MW	673.82
InChIKey	WNAATOSKONAYRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.24
logP	6.8132
PSA	152.31
MR	181.944
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.85398
PM7_Total_Energy_ev	-8303.79672
PM7_Electronic_Energy_ev	-104145.53931
PM7_Dipole_Debye	11.3104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	565.29
PM7_COSMO_Volue_cubic_ang	886
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.28924795631626
OPENEYE_Name	[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C34H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,32H,5-11,14-20,22,24-26,28-30H2,1-4H3
InChI_3D	1S/C34H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,32H,5-11,14-20,22,24-26,28-30H2,1-4H3/p+1/b13-12-,23-21+/t32-/m1/s1
AuxInfo	1/0/N:9,10,11,12,18,23,27,29,25,20,14,4,3,13,19,24,28,26,22,21,1,15,2,16,17,30,5,31,32,33,6,34,7,8,35,37,38,39,40,36,41,42,44,45,43,46/E:(2,3,4)(40,41)/CRV:35+1,40-1/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;;;s3;s4;s6;s7;s8;s9;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24s26;s25s27;;s30;;;s32s33;s10s11s12s30;;d5;d6;d7;d8;;s7s32;s8s34;s31;s33;s36d41s44s45;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s30;s31;s31;s32;s32;s33;s33;s34;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;11.4545,-14.6962,0;-11.9282,-1.1962,0;-11.5622,-2.5622,0;-10.5622,-.8301,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1962,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6962,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1962,0;.1962,-9.1962,0;7.9904,-12.6962,0;-10.1962,-2.1962,0;-9.3301,-2.6962,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-5,-5.1962,0;-11.0622,-1.6962,0;-7.0981,-2.8301,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-8.0981,-4.5622,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.4641,-3.1962,0;-6.7321,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9462,0;-12.1782,-1.6292,0;-11.6782,-.7631,0;-12.3612,-.9462,0;-11.9952,-2.3122,0;-11.1292,-2.8122,0;-11.8122,-2.9952,0;-10.1292,-1.0801,0;-10.9952,-.5801,0;-10.3122,-.3971,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.9462,-1.7631,0;-10.4462,-2.6292,0;-9.5801,-3.1292,0;-9.0801,-2.2631,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-5.25,-5.6292,0;
Duplicates	ChEBI186263_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186263_s0.sdf