CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178456_s0_p0 (94590)

Formula C₄₂H₈₂NO₈P

MW 760.09

InChIKey IEXMVEPNTXOSEP-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 44

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.79

logP 12.9231

PSA 144.19

MR 220.807

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.5446

PM7_Total_Energy_ev -8996.69028

PM7_Electronic_Energy_ev -113158.53321

PM7_Dipole_Debye 5.85435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 815.24

PM7_COSMO_Volue_cubic_ang 1100.6

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 2.8469509134932864

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] nonadecanoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/b20-18-/t40-/m1/s1

AuxInfo 1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;11.8205,18.7942,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;10.9545,18.2942,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;10.0885,17.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;9.2224,17.2942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;8.3564,16.7942,0;.5622,12.2942,0;7.4904,16.2942,0;1.4282,12.7942,0;6.6244,15.7942,0;2.2942,13.2942,0;5.7583,15.2942,0;3.1603,13.7942,0;4.8923,14.7942,0;4.0263,14.2942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;12.0705,18.3612,0;11.5705,19.2272,0;12.2535,19.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.7045,18.7272,0;11.2045,17.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.8385,18.2272,0;10.3385,17.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.9724,17.7272,0;9.4724,16.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;8.6064,16.3612,0;8.1064,17.2272,0;.3122,12.7272,0;.8122,11.8612,0;7.7404,15.8612,0;7.2404,16.7272,0;1.1782,13.2272,0;1.6782,12.3612,0;6.8744,15.3612,0;6.3744,16.2272,0;2.0442,13.7272,0;2.5442,12.8612,0;6.0083,14.8612,0;5.5083,15.7272,0;2.9103,14.2272,0;3.4103,13.3612,0;5.1423,14.3612,0;4.6423,15.2272,0;3.7763,14.7272,0;4.2763,13.8612,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;

Duplicates ChEBI178456_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.sdf

Formula	C₄₂H₈₂NO₈P
MW	760.09
InChIKey	IEXMVEPNTXOSEP-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	44
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.79
logP	12.9231
PSA	144.19
MR	220.807
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.5446
PM7_Total_Energy_ev	-8996.69028
PM7_Electronic_Energy_ev	-113158.53321
PM7_Dipole_Debye	5.85435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	815.24
PM7_COSMO_Volue_cubic_ang	1100.6
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	2.8469509134932864
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] nonadecanoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,40H,3-17,19,21-39,43H2,1-2H3,(H,46,47)/b20-18-/t40-/m1/s1
AuxInfo	1/1/N:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:6,5,12,11,18,17,24,23,28,26,30,20,32,14,34,8,36,2,37,1,35,33,7,31,13,29,19,27,25,21,22,15,16,9,10,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;11.8205,18.7942,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;10.9545,18.2942,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;10.0885,17.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;9.2224,17.2942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;8.3564,16.7942,0;.5622,12.2942,0;7.4904,16.2942,0;1.4282,12.7942,0;6.6244,15.7942,0;2.2942,13.2942,0;5.7583,15.2942,0;3.1603,13.7942,0;4.8923,14.7942,0;4.0263,14.2942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;12.0705,18.3612,0;11.5705,19.2272,0;12.2535,19.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.7045,18.7272,0;11.2045,17.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;9.8385,18.2272,0;10.3385,17.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;8.9724,17.7272,0;9.4724,16.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;8.6064,16.3612,0;8.1064,17.2272,0;.3122,12.7272,0;.8122,11.8612,0;7.7404,15.8612,0;7.2404,16.7272,0;1.1782,13.2272,0;1.6782,12.3612,0;6.8744,15.3612,0;6.3744,16.2272,0;2.0442,13.7272,0;2.5442,12.8612,0;6.0083,14.8612,0;5.5083,15.7272,0;2.9103,14.2272,0;3.4103,13.3612,0;5.1423,14.3612,0;4.6423,15.2272,0;3.7763,14.7272,0;4.2763,13.8612,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;
Duplicates	ChEBI178456_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178456_s0_p0.sdf