CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192319_s0_p0 (105953)

Formula C₄₁H₇₂NO₇P

MW 722

InChIKey LHPRKWVAIRUBBR-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 38

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 10.27

logP 12.234

PSA 127.12

MR 213.43

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.66962

PM7_Total_Energy_ev -8439.14823

PM7_Electronic_Energy_ev -111153.1665

PM7_Dipole_Debye 5.15257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 686.05

PM7_COSMO_Volue_cubic_ang 1079.2

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.624685729723581

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,15-13-,20-18-,26-24-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,48,49,47,50/E:(44,45)/F:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s33;s34s35;;s37;;;s39s40;s37;d13;;;s12s39;s13s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-5,22.3923,0;-4.134,21.8923,0;-4.134,12.8923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-2,-3.4641,0;-5,28.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-5,23.3923,0;-4.134,20.8923,0;-4.134,13.8923,0;-3,8.6603,0;-5,27.3923,0;-2,6.9282,0;-5,24.3923,0;-4.134,19.8923,0;-4.134,14.8923,0;-2.5,7.7942,0;-5,26.3923,0;-5,25.3923,0;-4.134,18.8923,0;-4.134,15.8923,0;-4.134,17.8923,0;-4.134,16.8923,0;-6.0981,6.2942,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-5.5981,5.4282,0;-3,10.3923,0;-8.4641,8.3923,0;-8.0981,9.7583,0;-3.2679,11.3923,0;-4.5,9.5263,0;-7.0981,8.0263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-5.433,22.1423,0;-3.701,22.1423,0;-4.567,12.6423,0;-2.8349,12.6423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-4.5,28.3923,0;-5.5,28.3923,0;-5,28.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.5,23.3923,0;-5.5,23.3923,0;-4.634,20.8923,0;-3.634,20.8923,0;-3.634,13.8923,0;-4.634,13.8923,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.5,27.3923,0;-4.5,27.3923,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.5,24.3923,0;-5.5,24.3923,0;-4.634,19.8923,0;-3.634,19.8923,0;-3.634,14.8923,0;-4.634,14.8923,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.5,26.3923,0;-4.5,26.3923,0;-4.5,25.3923,0;-5.5,25.3923,0;-4.634,18.8923,0;-3.634,18.8923,0;-3.634,15.8923,0;-4.634,15.8923,0;-4.634,17.8923,0;-3.634,17.8923,0;-3.634,16.8923,0;-4.634,16.8923,0;-5.6651,6.5442,0;-6.5311,6.0442,0;-7.0311,6.9103,0;-6.1651,7.4103,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-8.5981,9.7583,0;

Duplicates ChEBI192319_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.sdf

Formula	C₄₁H₇₂NO₇P
MW	722
InChIKey	LHPRKWVAIRUBBR-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	38
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	10.27
logP	12.234
PSA	127.12
MR	213.43
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.66962
PM7_Total_Energy_ev	-8439.14823
PM7_Electronic_Energy_ev	-111153.1665
PM7_Dipole_Debye	5.15257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	686.05
PM7_COSMO_Volue_cubic_ang	1079.2
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.624685729723581
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,15-13-,20-18-,26-24-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,48,49,47,50/E:(44,45)/F:15,14,25,19,31,7,32,5,27,17,21,3,9,1,10,16,22,2,28,4,33,18,35,6,36,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27s31;s28;s29;s33;s34s35;;s37;;;s39s40;s37;d13;;;s12s39;s13s41;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-5,22.3923,0;-4.134,21.8923,0;-4.134,12.8923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-2,-3.4641,0;-5,28.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-5,23.3923,0;-4.134,20.8923,0;-4.134,13.8923,0;-3,8.6603,0;-5,27.3923,0;-2,6.9282,0;-5,24.3923,0;-4.134,19.8923,0;-4.134,14.8923,0;-2.5,7.7942,0;-5,26.3923,0;-5,25.3923,0;-4.134,18.8923,0;-4.134,15.8923,0;-4.134,17.8923,0;-4.134,16.8923,0;-6.0981,6.2942,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-5.5981,5.4282,0;-3,10.3923,0;-8.4641,8.3923,0;-8.0981,9.7583,0;-3.2679,11.3923,0;-4.5,9.5263,0;-7.0981,8.0263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-5.433,22.1423,0;-3.701,22.1423,0;-4.567,12.6423,0;-2.8349,12.6423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-4.5,28.3923,0;-5.5,28.3923,0;-5,28.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.5,23.3923,0;-5.5,23.3923,0;-4.634,20.8923,0;-3.634,20.8923,0;-3.634,13.8923,0;-4.634,13.8923,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.5,27.3923,0;-4.5,27.3923,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.5,24.3923,0;-5.5,24.3923,0;-4.634,19.8923,0;-3.634,19.8923,0;-3.634,14.8923,0;-4.634,14.8923,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.5,26.3923,0;-4.5,26.3923,0;-4.5,25.3923,0;-5.5,25.3923,0;-4.634,18.8923,0;-3.634,18.8923,0;-3.634,15.8923,0;-4.634,15.8923,0;-4.634,17.8923,0;-3.634,17.8923,0;-3.634,16.8923,0;-4.634,16.8923,0;-5.6651,6.5442,0;-6.5311,6.0442,0;-7.0311,6.9103,0;-6.1651,7.4103,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-8.5981,9.7583,0;
Duplicates	ChEBI192319_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192319_s0_p0.sdf