CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180855_s0_p0 (96634)

Formula C₄₂H₆₆NO₁₀P

MW 775.96

InChIKey ZXODXOPHDVEYDE-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 38

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 2

XLogP3 0

XLogP 4.85

logP 10.4182

PSA 181.49

MR 219.261

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.16928

PM7_Total_Energy_ev -9366.27746

PM7_Electronic_Energy_ev -123756.24072

PM7_Dipole_Debye 4.18931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 675.62

PM7_COSMO_Volue_cubic_ang 1055.43

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.9126769828662202

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

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=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/C42H66NO10P/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/h5-8,11-14,17-20,23-26,38-39H,3-4,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C42H66NO10P/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/h5-8,11-14,17-20,23-26,38-39H,3-4,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39+/m1/s1

AuxInfo 1/1/N:20,21,28,29,13,14,9,10,24,25,5,6,1,2,22,23,3,4,7,8,26,27,11,12,15,16,30,31,34,35,36,37,32,33,39,40,38,42,41,17,18,19,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:20,21,28,29,13,14,9,10,24,25,5,6,1,2,22,23,3,4,7,8,26,27,11,12,15,16,30,31,34,35,36,37,32,33,39,40,38,42,41,17,18,19,43,44,45,48,46,49,47,50,53,52,51,54/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14s21;s15;s16;s17;s18;s30;s31;s32s34;s33s35;;;;s19s38;s39s40;s41;d17;d18;d19;;s19;;s17s39;s18s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-5.5,9.2583,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.134,14.8564,0;

Duplicates ChEBI180855_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.sdf

Formula	C₄₂H₆₆NO₁₀P
MW	775.96
InChIKey	ZXODXOPHDVEYDE-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	38
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	2
XLogP3	0
XLogP	4.85
logP	10.4182
PSA	181.49
MR	219.261
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.16928
PM7_Total_Energy_ev	-9366.27746
PM7_Electronic_Energy_ev	-123756.24072
PM7_Dipole_Debye	4.18931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	675.62
PM7_COSMO_Volue_cubic_ang	1055.43
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.9126769828662202
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=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/C42H66NO10P/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/h5-8,11-14,17-20,23-26,38-39H,3-4,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C42H66NO10P/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/h5-8,11-14,17-20,23-26,38-39H,3-4,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39+/m1/s1
AuxInfo	1/1/N:20,21,28,29,13,14,9,10,24,25,5,6,1,2,22,23,3,4,7,8,26,27,11,12,15,16,30,31,34,35,36,37,32,33,39,40,38,42,41,17,18,19,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:20,21,28,29,13,14,9,10,24,25,5,6,1,2,22,23,3,4,7,8,26,27,11,12,15,16,30,31,34,35,36,37,32,33,39,40,38,42,41,17,18,19,43,44,45,48,46,49,47,50,53,52,51,54/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14s21;s15;s16;s17;s18;s30;s31;s32s34;s33s35;;;;s19s38;s39s40;s41;d17;d18;d19;;s19;;s17s39;s18s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-5.5,9.2583,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.134,14.8564,0;
Duplicates	ChEBI180855_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180855_s0_p0.sdf