CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188198_s0_p0 (102553)

Formula C₄₂H₇₄NO₈P

MW 752.02

InChIKey KBFCWQFXNVSFOD-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

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 10.77

logP 12.0271

PSA 144.19

MR 218.911

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.18132

PM7_Total_Energy_ev -8885.70119

PM7_Electronic_Energy_ev -108834.87649

PM7_Dipole_Debye 3.81585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 776.27

PM7_COSMO_Volue_cubic_ang 1055.35

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.872901944664928

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC

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

InChI 1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,24,26,40H,3-5,7,9-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,24,26,40H,3-5,7,9-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/b8-6-,14-12-,20-18-,21-19-,26-24-/t40-/m1/s1

AuxInfo 1/1/N:14,13,24,18,30,7,34,5,37,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:14,13,24,18,30,7,34,5,37,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,38,39,40,41,42,11,12,43,44,45,47,46,48,50,51,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s33;s32;s34s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;1.6603,-10.9282,0;1.6603,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-2,-3.4641,0;9.4545,-16.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;.7942,-10.4282,0;2.5263,-12.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;8.5885,-15.9282,0;-5,-1.7321,0;-.0718,-9.9282,0;3.3923,-12.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;7.7224,-15.4282,0;-.9378,-9.4282,0;4.2583,-13.4282,0;-2.6699,-8.4282,0;6.8564,-14.9282,0;-1.8038,-8.9282,0;5.1244,-13.9282,0;5.9904,-14.4282,0;-5.9019,-11.0263,0;-6.768,-10.5263,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-7,-6.9282,0;-5.0359,-11.5263,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-9,-10.3923,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-7.634,-10.0263,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.0933,-10.6782,0;1.2272,-12.1782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.7045,-15.9952,0;9.2045,-16.8612,0;9.8875,-16.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;.5442,-10.8612,0;1.0442,-9.9952,0;2.7763,-11.9952,0;2.2763,-12.8612,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;8.3385,-16.3612,0;8.8385,-15.4952,0;-4.567,-1.9821,0;-5.433,-1.482,0;-.3218,-10.3612,0;.1782,-9.4952,0;3.6423,-12.4952,0;3.1423,-13.3612,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;7.4724,-15.8612,0;7.9724,-14.9952,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;4.5083,-12.9952,0;4.0083,-13.8612,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;6.6064,-15.3612,0;7.1064,-14.4952,0;-2.0538,-9.3612,0;-1.5538,-8.4952,0;5.3744,-13.4952,0;4.8744,-14.3612,0;5.7404,-14.8612,0;6.2404,-13.9952,0;-5.6519,-10.5933,0;-6.1519,-11.4593,0;-7.018,-10.9593,0;-6.518,-10.0933,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-7.433,-6.6782,0;-4.6029,-11.2763,0;-5.0359,-12.0263,0;-9.799,-9.2763,0;

Duplicates ChEBI188198_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.sdf

Formula	C₄₂H₇₄NO₈P
MW	752.02
InChIKey	KBFCWQFXNVSFOD-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
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	10.77
logP	12.0271
PSA	144.19
MR	218.911
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.18132
PM7_Total_Energy_ev	-8885.70119
PM7_Electronic_Energy_ev	-108834.87649
PM7_Dipole_Debye	3.81585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	776.27
PM7_COSMO_Volue_cubic_ang	1055.35
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.872901944664928
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,24,26,40H,3-5,7,9-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,24,26,40H,3-5,7,9-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/b8-6-,14-12-,20-18-,21-19-,26-24-/t40-/m1/s1
AuxInfo	1/1/N:14,13,24,18,30,7,34,5,37,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:14,13,24,18,30,7,34,5,37,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,38,39,40,41,42,11,12,43,44,45,47,46,48,50,51,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s33;s32;s34s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;1.6603,-10.9282,0;1.6603,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-2,-3.4641,0;9.4545,-16.4282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;.7942,-10.4282,0;2.5263,-12.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;8.5885,-15.9282,0;-5,-1.7321,0;-.0718,-9.9282,0;3.3923,-12.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;7.7224,-15.4282,0;-.9378,-9.4282,0;4.2583,-13.4282,0;-2.6699,-8.4282,0;6.8564,-14.9282,0;-1.8038,-8.9282,0;5.1244,-13.9282,0;5.9904,-14.4282,0;-5.9019,-11.0263,0;-6.768,-10.5263,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-7,-6.9282,0;-5.0359,-11.5263,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-9,-10.3923,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-7.634,-10.0263,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.0933,-10.6782,0;1.2272,-12.1782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.7045,-15.9952,0;9.2045,-16.8612,0;9.8875,-16.6782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;.5442,-10.8612,0;1.0442,-9.9952,0;2.7763,-11.9952,0;2.2763,-12.8612,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;8.3385,-16.3612,0;8.8385,-15.4952,0;-4.567,-1.9821,0;-5.433,-1.482,0;-.3218,-10.3612,0;.1782,-9.4952,0;3.6423,-12.4952,0;3.1423,-13.3612,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;7.4724,-15.8612,0;7.9724,-14.9952,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;4.5083,-12.9952,0;4.0083,-13.8612,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;6.6064,-15.3612,0;7.1064,-14.4952,0;-2.0538,-9.3612,0;-1.5538,-8.4952,0;5.3744,-13.4952,0;4.8744,-14.3612,0;5.7404,-14.8612,0;6.2404,-13.9952,0;-5.6519,-10.5933,0;-6.1519,-11.4593,0;-7.018,-10.9593,0;-6.518,-10.0933,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-7.433,-6.6782,0;-4.6029,-11.2763,0;-5.0359,-12.0263,0;-9.799,-9.2763,0;
Duplicates	ChEBI188198_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188198_s0_p0.sdf