CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184217_s0 (98944)

Formula C₂₇H₅₀NO₇P

MW 531.67

InChIKey YWILQZMMAROEQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 5.7099

PSA 112.1

MR 147.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.902

PM7_Total_Energy_ev -6421.69599

PM7_Electronic_Energy_ev -67689.78923

PM7_Dipole_Debye 17.66913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 509.68

PM7_COSMO_Volue_cubic_ang 727.97

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 2.6857196751375425

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(10~{Z},13~{Z},16~{Z})-nonadeca-10,13,16-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3

InChI_3D 1S/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t26-/m1/s1

AuxInfo 1/0/N:8,9,10,11,14,5,3,12,1,2,13,4,6,15,17,19,21,22,20,18,16,23,24,25,26,27,7,28,32,30,29,31,33,34,35,36/E:(2,3,4)(31,32)/CRV:28+1,31-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s8;s6;s7;s15;s16;s17;s18;s19;s20s21;;s23;;;s25s26;s9s10s11s23;;d7;;s27;s7s25;s24;s26;s29d31s34s35;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s32;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-6.4282,-8.3301,0;-1.5,4.3301,0;-15.0885,-14.3301,0;-14.7224,-12.9641,0;-13.7224,-14.6962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-5.5622,-7.8301,0;-.366,-4.8301,0;-4.6962,-7.3301,0;-1.2321,-5.3301,0;-3.8301,-6.8301,0;-2.0981,-5.8301,0;-2.9641,-6.3301,0;-13.3564,-13.3301,0;-12.4904,-12.8301,0;-7.2942,-9.8301,0;-9.0263,-10.8301,0;-8.1603,-10.3301,0;-14.2224,-13.8301,0;-10.2583,-12.6962,0;-7.2942,-7.8301,0;-11.2583,-10.9641,0;-7.6603,-11.1961,0;-6.4282,-9.3301,0;-11.6244,-12.3301,0;-9.8923,-11.3301,0;-10.7583,-11.8301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.8385,-14.7631,0;-15.3385,-13.8971,0;-15.5215,-14.5801,0;-15.1554,-13.2141,0;-14.2894,-12.7141,0;-14.9724,-12.5311,0;-13.2894,-14.4462,0;-14.1554,-14.9462,0;-13.4724,-15.1292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.75,-4.7631,0;-5.8122,-7.3971,0;-5.3122,-8.2631,0;-.116,-5.2631,0;-.616,-4.3971,0;-4.9462,-6.8971,0;-4.4462,-7.7631,0;-.9821,-5.7631,0;-1.4821,-4.8971,0;-4.0801,-6.3971,0;-3.5801,-7.2631,0;-1.8481,-6.2631,0;-2.3481,-5.3971,0;-3.2141,-5.8971,0;-2.7141,-6.7631,0;-13.1064,-13.7631,0;-13.6064,-12.8971,0;-12.7404,-12.3971,0;-12.2404,-13.2631,0;-7.5442,-9.3971,0;-7.0442,-10.2631,0;-8.7763,-11.2631,0;-9.2763,-10.3971,0;-8.4103,-9.8971,0;-7.1603,-11.1961,0;

Duplicates ChEBI184217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.sdf

Formula	C₂₇H₅₀NO₇P
MW	531.67
InChIKey	YWILQZMMAROEQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	5.7099
PSA	112.1
MR	147.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.902
PM7_Total_Energy_ev	-6421.69599
PM7_Electronic_Energy_ev	-67689.78923
PM7_Dipole_Debye	17.66913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	509.68
PM7_COSMO_Volue_cubic_ang	727.97
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	2.6857196751375425
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(10~{Z},13~{Z},16~{Z})-nonadeca-10,13,16-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3
InChI_3D	1S/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t26-/m1/s1
AuxInfo	1/0/N:8,9,10,11,14,5,3,12,1,2,13,4,6,15,17,19,21,22,20,18,16,23,24,25,26,27,7,28,32,30,29,31,33,34,35,36/E:(2,3,4)(31,32)/CRV:28+1,31-1/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s8;s6;s7;s15;s16;s17;s18;s19;s20s21;;s23;;;s25s26;s9s10s11s23;;d7;;s27;s7s25;s24;s26;s29d31s34s35;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s32;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-6.4282,-8.3301,0;-1.5,4.3301,0;-15.0885,-14.3301,0;-14.7224,-12.9641,0;-13.7224,-14.6962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-5.5622,-7.8301,0;-.366,-4.8301,0;-4.6962,-7.3301,0;-1.2321,-5.3301,0;-3.8301,-6.8301,0;-2.0981,-5.8301,0;-2.9641,-6.3301,0;-13.3564,-13.3301,0;-12.4904,-12.8301,0;-7.2942,-9.8301,0;-9.0263,-10.8301,0;-8.1603,-10.3301,0;-14.2224,-13.8301,0;-10.2583,-12.6962,0;-7.2942,-7.8301,0;-11.2583,-10.9641,0;-7.6603,-11.1961,0;-6.4282,-9.3301,0;-11.6244,-12.3301,0;-9.8923,-11.3301,0;-10.7583,-11.8301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.8385,-14.7631,0;-15.3385,-13.8971,0;-15.5215,-14.5801,0;-15.1554,-13.2141,0;-14.2894,-12.7141,0;-14.9724,-12.5311,0;-13.2894,-14.4462,0;-14.1554,-14.9462,0;-13.4724,-15.1292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.75,-4.7631,0;-5.8122,-7.3971,0;-5.3122,-8.2631,0;-.116,-5.2631,0;-.616,-4.3971,0;-4.9462,-6.8971,0;-4.4462,-7.7631,0;-.9821,-5.7631,0;-1.4821,-4.8971,0;-4.0801,-6.3971,0;-3.5801,-7.2631,0;-1.8481,-6.2631,0;-2.3481,-5.3971,0;-3.2141,-5.8971,0;-2.7141,-6.7631,0;-13.1064,-13.7631,0;-13.6064,-12.8971,0;-12.7404,-12.3971,0;-12.2404,-13.2631,0;-7.5442,-9.3971,0;-7.0442,-10.2631,0;-8.7763,-11.2631,0;-9.2763,-10.3971,0;-8.4103,-9.8971,0;-7.1603,-11.1961,0;
Duplicates	ChEBI184217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184217_s0.sdf