CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192338_s0_p0 (105977)

Formula C₃₇H₇₀NO₇P

MW 671.94

InChIKey DJORWPVYAPVWRD-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 37

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.26

logP 11.3456

PSA 127.12

MR 195.624

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.87327

PM7_Total_Energy_ev -7922.65867

PM7_Electronic_Energy_ev -99243.04739

PM7_Dipole_Debye 3.606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 659.66

PM7_COSMO_Volue_cubic_ang 1001.85

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.784763316350162

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (~{Z})-tetradec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCC

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

InChI 1/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b12-10-,15-13-,32-29-/t36-/m1/s1

AuxInfo 1/1/N:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,40,41,42,44,45,43,46/E:(40,41)/F:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s16;s12;s11;s13;s14;s15;s17;s19s24;s20;s21;s22;s23;s26s29;s27;s28s31;;s33;;;s35s36;s33;d7;;;s6s35;s7s37;s34;s36;d40s41s44s45;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s38;s38;s41;/rC:;-.5,-.866,0;1.5359,-20.6603,0;2.4019,-20.1603,0;2.4019,-11.1603,0;3.268,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;1.5359,-26.6603,0;-.5,.866,0;0,-1.7321,0;1.5359,-21.6603,0;2.4019,-19.1603,0;2.4019,-12.1603,0;3,-6.9282,0;-1.5,2.5981,0;1.5359,-25.6603,0;-1,1.7321,0;1.5359,-22.6603,0;.5,-2.5981,0;2.4019,-18.1603,0;2.4019,-13.1603,0;2.5,-6.0622,0;1.5359,-24.6603,0;1.5359,-23.6603,0;1,-3.4641,0;2.4019,-17.1603,0;2.4019,-14.1603,0;2,-5.1962,0;1.5,-4.3301,0;2.4019,-16.1603,0;2.4019,-15.1603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.268,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.7321,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;1.1029,-20.4103,0;2.8349,-20.4103,0;1.9689,-10.9103,0;3.701,-10.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;2.0359,-26.6603,0;1.0359,-26.6603,0;1.5359,-27.1603,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;2.0359,-21.6603,0;1.0359,-21.6603,0;1.9019,-19.1603,0;2.9019,-19.1603,0;2.9019,-12.1603,0;1.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.0359,-25.6603,0;2.0359,-25.6603,0;-.567,1.9821,0;-1.433,1.4821,0;2.0359,-22.6603,0;1.0359,-22.6603,0;.067,-2.8481,0;.933,-2.3481,0;1.9019,-18.1603,0;2.9019,-18.1603,0;2.9019,-13.1603,0;1.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;1.0359,-24.6603,0;2.0359,-24.6603,0;2.0359,-23.6603,0;1.0359,-23.6603,0;.567,-3.7141,0;1.433,-3.2141,0;1.9019,-17.1603,0;2.9019,-17.1603,0;2.9019,-14.1603,0;1.9019,-14.1603,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.933,-4.0801,0;1.9019,-16.1603,0;2.9019,-16.1603,0;2.9019,-15.1603,0;1.9019,-15.1603,0;5.6651,-4.8122,0;6.5311,-4.3122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.0981,-3.6962,0;5.8481,-3.2631,0;8.5981,-8.0263,0;

Duplicates ChEBI192338_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.sdf

Formula	C₃₇H₇₀NO₇P
MW	671.94
InChIKey	DJORWPVYAPVWRD-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	37
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.26
logP	11.3456
PSA	127.12
MR	195.624
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.87327
PM7_Total_Energy_ev	-7922.65867
PM7_Electronic_Energy_ev	-99243.04739
PM7_Dipole_Debye	3.606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	659.66
PM7_COSMO_Volue_cubic_ang	1001.85
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.784763316350162
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b12-10-,15-13-,32-29-/t36-/m1/s1
AuxInfo	1/1/N:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,40,41,42,44,45,43,46/E:(40,41)/F:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s16;s12;s11;s13;s14;s15;s17;s19s24;s20;s21;s22;s23;s26s29;s27;s28s31;;s33;;;s35s36;s33;d7;;;s6s35;s7s37;s34;s36;d40s41s44s45;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s38;s38;s41;/rC:;-.5,-.866,0;1.5359,-20.6603,0;2.4019,-20.1603,0;2.4019,-11.1603,0;3.268,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;1.5359,-26.6603,0;-.5,.866,0;0,-1.7321,0;1.5359,-21.6603,0;2.4019,-19.1603,0;2.4019,-12.1603,0;3,-6.9282,0;-1.5,2.5981,0;1.5359,-25.6603,0;-1,1.7321,0;1.5359,-22.6603,0;.5,-2.5981,0;2.4019,-18.1603,0;2.4019,-13.1603,0;2.5,-6.0622,0;1.5359,-24.6603,0;1.5359,-23.6603,0;1,-3.4641,0;2.4019,-17.1603,0;2.4019,-14.1603,0;2,-5.1962,0;1.5,-4.3301,0;2.4019,-16.1603,0;2.4019,-15.1603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.268,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.7321,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;1.1029,-20.4103,0;2.8349,-20.4103,0;1.9689,-10.9103,0;3.701,-10.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;2.0359,-26.6603,0;1.0359,-26.6603,0;1.5359,-27.1603,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;2.0359,-21.6603,0;1.0359,-21.6603,0;1.9019,-19.1603,0;2.9019,-19.1603,0;2.9019,-12.1603,0;1.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.0359,-25.6603,0;2.0359,-25.6603,0;-.567,1.9821,0;-1.433,1.4821,0;2.0359,-22.6603,0;1.0359,-22.6603,0;.067,-2.8481,0;.933,-2.3481,0;1.9019,-18.1603,0;2.9019,-18.1603,0;2.9019,-13.1603,0;1.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;1.0359,-24.6603,0;2.0359,-24.6603,0;2.0359,-23.6603,0;1.0359,-23.6603,0;.567,-3.7141,0;1.433,-3.2141,0;1.9019,-17.1603,0;2.9019,-17.1603,0;2.9019,-14.1603,0;1.9019,-14.1603,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.933,-4.0801,0;1.9019,-16.1603,0;2.9019,-16.1603,0;2.9019,-15.1603,0;1.9019,-15.1603,0;5.6651,-4.8122,0;6.5311,-4.3122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.0981,-3.6962,0;5.8481,-3.2631,0;8.5981,-8.0263,0;
Duplicates	ChEBI192338_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192338_s0_p0.sdf