CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191076_s0 (104937)

Formula C₄₂H₈₂NO₈P

MW 760.09

InChIKey XKIJMCZIJQEKOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.06

logP 11.0202

PSA 121.33

MR 220.962

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -491.94707

PM7_Total_Energy_ev -8993.67828

PM7_Electronic_Energy_ev -111857.96605

PM7_Dipole_Debye 16.54761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 800.14

PM7_COSMO_Volue_cubic_ang 1084.94

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.4943674430777283

OPENEYE_Name [(2~{S})-3-hexadecoxy-2-[(9~{Z},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CCCCC)O

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

InChI 1/C42H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h22,25,29,33,40-41,44H,6-21,23-24,26-28,30-32,34-39H2,1-5H3

InChI_3D 1S/C42H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h22,25,29,33,40-41,44H,6-21,23-24,26-28,30-32,34-39H2,1-5H3/p+1/b25-22-,33-29+/t40-,41-/m0/s1

AuxInfo 1/0/N:6,7,8,9,10,13,14,17,18,21,23,24,25,26,27,28,29,15,11,19,30,3,22,31,1,20,32,33,2,16,34,35,4,12,36,37,38,39,40,41,42,5,43,47,45,44,46,49,50,51,48,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s18;s32;s33;;s34;s36;;;s4s35;s39s40;s8s9s10s36;;d5;;s41;s5s42;s37s39;s38;s40;s44d46s50s51;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-8.5,.866,0;-10,-16.268,0;6,-1.7321,0;-10,9.732,0;-11,8.732,0;-9,8.732,0;-1.5,.866,0;-7.5,.866,0;-10,-15.268,0;5,-1.7321,0;-2.5,.866,0;-6.5,.866,0;-10,-14.268,0;4,-1.7321,0;-3.5,.866,0;-5.5,.866,0;-10,-13.268,0;-4.5,.866,0;-10,-12.268,0;-10,-11.268,0;-10,-10.268,0;-10,-9.268,0;-10,-8.268,0;-10,-7.268,0;-10,-6.268,0;-10,-5.268,0;-10,-4.268,0;-10,-3.268,0;3,-1.7321,0;-10,-2.268,0;2,-1.7321,0;-10,7.732,0;-10,-1.268,0;-10,6.732,0;-10,.732,0;-10,2.732,0;1,-1.7321,0;-10,1.732,0;-10,8.732,0;-9,4.732,0;-9,0,0;-11,4.732,0;1,-2.7321,0;-9,1.732,0;-10,-.268,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-9.5,-16.268,0;-10.5,-16.268,0;-10,-16.768,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-9.5,9.732,0;-10.5,9.732,0;-10,10.232,0;-11,9.232,0;-11,8.232,0;-11.5,8.732,0;-9,8.232,0;-9,9.232,0;-8.5,8.732,0;-1.5,1.366,0;-1.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-10.5,-15.268,0;-9.5,-15.268,0;5,-1.2321,0;5,-2.2321,0;-2.5,1.366,0;-2.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-10.5,-14.268,0;-9.5,-14.268,0;4,-1.2321,0;4,-2.2321,0;-3.5,1.366,0;-3.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-13.268,0;-10.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-9.5,-12.268,0;-10.5,-12.268,0;-9.5,-11.268,0;-10.5,-11.268,0;-9.5,-10.268,0;-10.5,-10.268,0;-9.5,-9.268,0;-10.5,-9.268,0;-9.5,-8.268,0;-10.5,-8.268,0;-9.5,-7.268,0;-10.5,-7.268,0;-9.5,-6.268,0;-10.5,-6.268,0;-9.5,-5.268,0;-10.5,-5.268,0;-9.5,-4.268,0;-10.5,-4.268,0;-9.5,-3.268,0;-10.5,-3.268,0;3,-1.2321,0;3,-2.2321,0;-9.5,-2.268,0;-10.5,-2.268,0;2,-1.2321,0;2,-2.2321,0;-9.5,7.732,0;-10.5,7.732,0;-9.5,-1.268,0;-10.5,-1.268,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;1,-1.2321,0;-10.5,1.732,0;.567,-2.9821,0;

Duplicates ChEBI191076_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.sdf

Formula	C₄₂H₈₂NO₈P
MW	760.09
InChIKey	XKIJMCZIJQEKOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.06
logP	11.0202
PSA	121.33
MR	220.962
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-491.94707
PM7_Total_Energy_ev	-8993.67828
PM7_Electronic_Energy_ev	-111857.96605
PM7_Dipole_Debye	16.54761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	800.14
PM7_COSMO_Volue_cubic_ang	1084.94
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.4943674430777283
OPENEYE_Name	[(2~{S})-3-hexadecoxy-2-[(9~{Z},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCCCCCC/C=CC=C[C@H](CCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h22,25,29,33,40-41,44H,6-21,23-24,26-28,30-32,34-39H2,1-5H3
InChI_3D	1S/C42H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h22,25,29,33,40-41,44H,6-21,23-24,26-28,30-32,34-39H2,1-5H3/p+1/b25-22-,33-29+/t40-,41-/m0/s1
AuxInfo	1/0/N:6,7,8,9,10,13,14,17,18,21,23,24,25,26,27,28,29,15,11,19,30,3,22,31,1,20,32,33,2,16,34,35,4,12,36,37,38,39,40,41,42,5,43,47,45,44,46,49,50,51,48,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s18;s32;s33;;s34;s36;;;s4s35;s39s40;s8s9s10s36;;d5;;s41;s5s42;s37s39;s38;s40;s44d46s50s51;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-8.5,.866,0;-10,-16.268,0;6,-1.7321,0;-10,9.732,0;-11,8.732,0;-9,8.732,0;-1.5,.866,0;-7.5,.866,0;-10,-15.268,0;5,-1.7321,0;-2.5,.866,0;-6.5,.866,0;-10,-14.268,0;4,-1.7321,0;-3.5,.866,0;-5.5,.866,0;-10,-13.268,0;-4.5,.866,0;-10,-12.268,0;-10,-11.268,0;-10,-10.268,0;-10,-9.268,0;-10,-8.268,0;-10,-7.268,0;-10,-6.268,0;-10,-5.268,0;-10,-4.268,0;-10,-3.268,0;3,-1.7321,0;-10,-2.268,0;2,-1.7321,0;-10,7.732,0;-10,-1.268,0;-10,6.732,0;-10,.732,0;-10,2.732,0;1,-1.7321,0;-10,1.732,0;-10,8.732,0;-9,4.732,0;-9,0,0;-11,4.732,0;1,-2.7321,0;-9,1.732,0;-10,-.268,0;-10,5.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-9.5,-16.268,0;-10.5,-16.268,0;-10,-16.768,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-9.5,9.732,0;-10.5,9.732,0;-10,10.232,0;-11,9.232,0;-11,8.232,0;-11.5,8.732,0;-9,8.232,0;-9,9.232,0;-8.5,8.732,0;-1.5,1.366,0;-1.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-10.5,-15.268,0;-9.5,-15.268,0;5,-1.2321,0;5,-2.2321,0;-2.5,1.366,0;-2.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-10.5,-14.268,0;-9.5,-14.268,0;4,-1.2321,0;4,-2.2321,0;-3.5,1.366,0;-3.5,.366,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-13.268,0;-10.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-9.5,-12.268,0;-10.5,-12.268,0;-9.5,-11.268,0;-10.5,-11.268,0;-9.5,-10.268,0;-10.5,-10.268,0;-9.5,-9.268,0;-10.5,-9.268,0;-9.5,-8.268,0;-10.5,-8.268,0;-9.5,-7.268,0;-10.5,-7.268,0;-9.5,-6.268,0;-10.5,-6.268,0;-9.5,-5.268,0;-10.5,-5.268,0;-9.5,-4.268,0;-10.5,-4.268,0;-9.5,-3.268,0;-10.5,-3.268,0;3,-1.2321,0;3,-2.2321,0;-9.5,-2.268,0;-10.5,-2.268,0;2,-1.2321,0;2,-2.2321,0;-9.5,7.732,0;-10.5,7.732,0;-9.5,-1.268,0;-10.5,-1.268,0;-10.5,6.732,0;-9.5,6.732,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;1,-1.2321,0;-10.5,1.732,0;.567,-2.9821,0;
Duplicates	ChEBI191076_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191076_s0.sdf