CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183121_s0_p0 (97978)

Formula C₄₇H₈₄NO₇P

MW 806.16

InChIKey CQIPPLYYEQYRAX-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 44

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 13.57

logP 14.227

PSA 127.12

MR 242.272

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.83371

PM7_Total_Energy_ev -9338.8318

PM7_Electronic_Energy_ev -122315.29884

PM7_Dipole_Debye 3.36016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 828.73

PM7_COSMO_Volue_cubic_ang 1178.89

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 2.68261606080277

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-icosoxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-/m1/s1

AuxInfo 1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,50,51,53,54,55,52,56/E:(50,51)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,51,50,53,54,55,52,56/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s45s46;s42;d13;;;s13s47;s43s45;s44;s46;d50s51s54s55;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s48;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-2.5,4.3301,0;-5,-1.7321,0;-3.5,6.0622,0;-5.5,-2.5981,0;-3,6.9282,0;-4.5,9.5263,0;-4.5,-4.3301,0;-23.5526,.2583,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-3,5.1962,0;-5,-3.4641,0;-3.5,7.7942,0;-4,8.6603,0;-22.6865,.7583,0;-21.8205,1.2583,0;-20.9545,1.7583,0;-20.0885,2.2583,0;-19.2224,2.7583,0;-18.3564,3.2583,0;-17.4904,3.7583,0;-16.6244,4.2583,0;-15.7583,4.7583,0;-14.8923,5.2583,0;-14.0263,5.7583,0;-13.1603,6.2583,0;-12.2942,6.7583,0;-11.4282,7.2583,0;-10.5622,7.7583,0;-9.6962,8.2583,0;-8.8301,8.7583,0;-7.9641,9.2583,0;-.4019,10.1603,0;-7.0981,9.7583,0;-.9019,11.0263,0;-5.366,10.7583,0;-3.634,11.7583,0;-4.5,11.2583,0;.0981,9.2942,0;-5.5,9.5263,0;-1.0359,13.2583,0;-2.4019,13.6244,0;-4,10.3923,0;-6.2321,10.2583,0;-1.4019,11.8923,0;-2.7679,12.2583,0;-1.9019,12.7583,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-3.5,3.4641,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-4,6.0622,0;-6,-2.5981,0;-2.5,6.9282,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-23.8026,.6914,0;-23.3026,-.1747,0;-23.9856,.0083,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-22.4365,.3253,0;-22.9365,1.1914,0;-21.5705,.8253,0;-22.0705,1.6914,0;-20.7045,1.3253,0;-21.2045,2.1914,0;-19.8385,1.8253,0;-20.3385,2.6914,0;-18.9724,2.3253,0;-19.4724,3.1914,0;-18.1064,2.8253,0;-18.6064,3.6914,0;-17.2404,3.3253,0;-17.7404,4.1914,0;-16.3744,3.8253,0;-16.8744,4.6913,0;-15.5083,4.3253,0;-16.0083,5.1913,0;-14.6423,4.8253,0;-15.1423,5.6913,0;-13.7763,5.3253,0;-14.2763,6.1913,0;-12.9103,5.8253,0;-13.4103,6.6913,0;-12.0442,6.3253,0;-12.5442,7.1913,0;-11.1782,6.8253,0;-11.6782,7.6913,0;-10.3122,7.3253,0;-10.8122,8.1913,0;-9.4462,7.8253,0;-9.9462,8.6913,0;-8.5801,8.3253,0;-9.0801,9.1913,0;-7.7141,8.8253,0;-8.2141,9.6913,0;-.8349,9.9103,0;.0311,10.4103,0;-6.8481,9.3253,0;-7.3481,10.1913,0;-.4689,11.2763,0;-1.3349,10.7763,0;-5.616,11.1913,0;-5.116,10.3253,0;-3.384,11.3253,0;-3.884,12.1913,0;-4.75,11.6913,0;-.1519,8.8612,0;.5981,9.2942,0;-2.1519,14.0574,0;

Duplicates ChEBI183121_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.sdf

Formula	C₄₇H₈₄NO₇P
MW	806.16
InChIKey	CQIPPLYYEQYRAX-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	44
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	13.57
logP	14.227
PSA	127.12
MR	242.272
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.83371
PM7_Total_Energy_ev	-9338.8318
PM7_Electronic_Energy_ev	-122315.29884
PM7_Dipole_Debye	3.36016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	828.73
PM7_COSMO_Volue_cubic_ang	1178.89
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	2.68261606080277
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-icosoxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-/m1/s1
AuxInfo	1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,50,51,53,54,55,52,56/E:(50,51)/F:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,51,50,53,54,55,52,56/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s45s46;s42;d13;;;s13s47;s43s45;s44;s46;d50s51s54s55;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s48;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-2.5,4.3301,0;-5,-1.7321,0;-3.5,6.0622,0;-5.5,-2.5981,0;-3,6.9282,0;-4.5,9.5263,0;-4.5,-4.3301,0;-23.5526,.2583,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-3,5.1962,0;-5,-3.4641,0;-3.5,7.7942,0;-4,8.6603,0;-22.6865,.7583,0;-21.8205,1.2583,0;-20.9545,1.7583,0;-20.0885,2.2583,0;-19.2224,2.7583,0;-18.3564,3.2583,0;-17.4904,3.7583,0;-16.6244,4.2583,0;-15.7583,4.7583,0;-14.8923,5.2583,0;-14.0263,5.7583,0;-13.1603,6.2583,0;-12.2942,6.7583,0;-11.4282,7.2583,0;-10.5622,7.7583,0;-9.6962,8.2583,0;-8.8301,8.7583,0;-7.9641,9.2583,0;-.4019,10.1603,0;-7.0981,9.7583,0;-.9019,11.0263,0;-5.366,10.7583,0;-3.634,11.7583,0;-4.5,11.2583,0;.0981,9.2942,0;-5.5,9.5263,0;-1.0359,13.2583,0;-2.4019,13.6244,0;-4,10.3923,0;-6.2321,10.2583,0;-1.4019,11.8923,0;-2.7679,12.2583,0;-1.9019,12.7583,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-3.5,3.4641,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-4,6.0622,0;-6,-2.5981,0;-2.5,6.9282,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-23.8026,.6914,0;-23.3026,-.1747,0;-23.9856,.0083,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-22.4365,.3253,0;-22.9365,1.1914,0;-21.5705,.8253,0;-22.0705,1.6914,0;-20.7045,1.3253,0;-21.2045,2.1914,0;-19.8385,1.8253,0;-20.3385,2.6914,0;-18.9724,2.3253,0;-19.4724,3.1914,0;-18.1064,2.8253,0;-18.6064,3.6914,0;-17.2404,3.3253,0;-17.7404,4.1914,0;-16.3744,3.8253,0;-16.8744,4.6913,0;-15.5083,4.3253,0;-16.0083,5.1913,0;-14.6423,4.8253,0;-15.1423,5.6913,0;-13.7763,5.3253,0;-14.2763,6.1913,0;-12.9103,5.8253,0;-13.4103,6.6913,0;-12.0442,6.3253,0;-12.5442,7.1913,0;-11.1782,6.8253,0;-11.6782,7.6913,0;-10.3122,7.3253,0;-10.8122,8.1913,0;-9.4462,7.8253,0;-9.9462,8.6913,0;-8.5801,8.3253,0;-9.0801,9.1913,0;-7.7141,8.8253,0;-8.2141,9.6913,0;-.8349,9.9103,0;.0311,10.4103,0;-6.8481,9.3253,0;-7.3481,10.1913,0;-.4689,11.2763,0;-1.3349,10.7763,0;-5.616,11.1913,0;-5.116,10.3253,0;-3.384,11.3253,0;-3.884,12.1913,0;-4.75,11.6913,0;-.1519,8.8612,0;.5981,9.2942,0;-2.1519,14.0574,0;
Duplicates	ChEBI183121_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p0.sdf