CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187011_s0_p0 (101472)

Formula C₄₂H₇₀NO₁₀P

MW 779.99

InChIKey JEYPLISKMHQLOJ-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 40

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.16

logP 10.8662

PSA 181.49

MR 220.209

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.13011

PM7_Total_Energy_ev -9421.71674

PM7_Electronic_Energy_ev -125958.38508

PM7_Dipole_Debye 1.90143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 664.39

PM7_COSMO_Volue_cubic_ang 1127.49

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.93553329393223

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1

AuxInfo 1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;6.2583,16.8923,0;4.5263,15.8923,0;0,-3.4641,0;-1,5.1962,0;7.1244,16.3923,0;3.6603,16.3923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-5.232,6.7942,0;-2,-3.4641,0;7.1244,11.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;5.3923,16.3923,0;-1,-3.4641,0;-1.5,6.0622,0;7.1244,15.3923,0;2.7942,15.8923,0;-2.4019,12.8923,0;-3,8.6603,0;7.1244,12.3923,0;-2,6.9282,0;7.1244,14.3923,0;1.9282,15.3923,0;-1.5359,13.3923,0;-2.5,7.7942,0;7.1244,13.3923,0;1.0622,14.8923,0;-.6699,13.8923,0;.1962,14.3923,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-6.0981,6.2942,0;-5,10.3923,0;-5.5981,5.4282,0;-4.134,12.8923,0;-3,10.3923,0;-4.366,6.2942,0;-8.4641,8.3923,0;-5.232,7.7942,0;-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;6.2583,17.3923,0;4.5263,15.3923,0;.25,-3.8971,0;-.5,5.1962,0;7.5574,16.6423,0;3.6603,16.8923,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6.6244,11.3923,0;7.6244,11.3923,0;7.1244,10.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;5.6423,15.9593,0;5.1423,16.8253,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;6.6244,15.3923,0;7.6244,15.3923,0;3.0442,15.4593,0;2.5442,16.3253,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.567,8.9103,0;-3.433,8.4103,0;7.6244,12.3923,0;6.6244,12.3923,0;-2.433,6.6782,0;-1.567,7.1782,0;6.6244,14.3923,0;7.6244,14.3923,0;2.1782,14.9593,0;1.6782,15.8253,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-2.067,8.0442,0;-2.933,7.5442,0;7.6244,13.3923,0;6.6244,13.3923,0;1.3122,14.4593,0;.8122,15.3253,0;-.9199,14.3253,0;-.4199,13.4593,0;.4462,13.9593,0;-.0538,14.8253,0;-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;-6.5311,6.0442,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-4.799,8.0442,0;-8.5981,9.7583,0;

Duplicates ChEBI187011_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.sdf

Formula	C₄₂H₇₀NO₁₀P
MW	779.99
InChIKey	JEYPLISKMHQLOJ-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	40
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.16
logP	10.8662
PSA	181.49
MR	220.209
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.13011
PM7_Total_Energy_ev	-9421.71674
PM7_Electronic_Energy_ev	-125958.38508
PM7_Dipole_Debye	1.90143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	664.39
PM7_COSMO_Volue_cubic_ang	1127.49
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.93553329393223
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,38-39H,3-5,7,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1
AuxInfo	1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,4,25,20,31,6,35,10,37,23,36,29,32,33,26,27,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;6.2583,16.8923,0;4.5263,15.8923,0;0,-3.4641,0;-1,5.1962,0;7.1244,16.3923,0;3.6603,16.3923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-5.232,6.7942,0;-2,-3.4641,0;7.1244,11.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;5.3923,16.3923,0;-1,-3.4641,0;-1.5,6.0622,0;7.1244,15.3923,0;2.7942,15.8923,0;-2.4019,12.8923,0;-3,8.6603,0;7.1244,12.3923,0;-2,6.9282,0;7.1244,14.3923,0;1.9282,15.3923,0;-1.5359,13.3923,0;-2.5,7.7942,0;7.1244,13.3923,0;1.0622,14.8923,0;-.6699,13.8923,0;.1962,14.3923,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-6.0981,6.2942,0;-5,10.3923,0;-5.5981,5.4282,0;-4.134,12.8923,0;-3,10.3923,0;-4.366,6.2942,0;-8.4641,8.3923,0;-5.232,7.7942,0;-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;6.2583,17.3923,0;4.5263,15.3923,0;.25,-3.8971,0;-.5,5.1962,0;7.5574,16.6423,0;3.6603,16.8923,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6.6244,11.3923,0;7.6244,11.3923,0;7.1244,10.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;5.6423,15.9593,0;5.1423,16.8253,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;6.6244,15.3923,0;7.6244,15.3923,0;3.0442,15.4593,0;2.5442,16.3253,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.567,8.9103,0;-3.433,8.4103,0;7.6244,12.3923,0;6.6244,12.3923,0;-2.433,6.6782,0;-1.567,7.1782,0;6.6244,14.3923,0;7.6244,14.3923,0;2.1782,14.9593,0;1.6782,15.8253,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-2.067,8.0442,0;-2.933,7.5442,0;7.6244,13.3923,0;6.6244,13.3923,0;1.3122,14.4593,0;.8122,15.3253,0;-.9199,14.3253,0;-.4199,13.4593,0;.4462,13.9593,0;-.0538,14.8253,0;-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;-6.5311,6.0442,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-4.799,8.0442,0;-8.5981,9.7583,0;
Duplicates	ChEBI187011_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187011_s0_p0.sdf