CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189894_s0_p0 (104006)

Formula C₄₄H₇₀NO₁₀P

MW 804.01

InChIKey ZZXMIXHGPZSQRW-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 19

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 5.84

logP 11.1984

PSA 181.49

MR 228.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.64688

PM7_Total_Energy_ev -9666.02342

PM7_Electronic_Energy_ev -131455.5415

PM7_Dipole_Debye 1.11188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 678.59

PM7_COSMO_Volue_cubic_ang 1118.35

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.9956673563352374

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(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)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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

InChI 1/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-5,7,9-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-5,7,9-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t40-,41+/m1/s1

AuxInfo 1/1/N:21,20,34,28,39,13,37,9,31,24,16,5,12,1,27,22,8,3,4,23,7,2,26,6,11,25,15,10,30,14,36,29,38,35,32,33,41,42,40,44,43,17,18,19,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:21,20,34,28,39,13,37,9,31,24,16,5,12,1,27,22,8,3,4,23,7,2,26,6,11,25,15,10,30,14,36,29,38,35,32,33,41,42,40,44,43,17,18,19,45,46,47,50,48,51,49,52,55,54,53,56/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29s33;s30;s31;s32s36;s34s37;;;;s19s40;s41s42;s43;d17;d18;d19;;s19;;s17s41;s18s44;s40;s42;d49s51s54s55;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;s41;s42;s42;s43;s44;s45;s45;s50;s51;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-15.0263,17.7583,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,16.7583,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-15.0263,15.7583,0;-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;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.5263,16.7583,0;-14.5263,16.7583,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-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 ChEBI189894_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.sdf

Formula	C₄₄H₇₀NO₁₀P
MW	804.01
InChIKey	ZZXMIXHGPZSQRW-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	19
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	5.84
logP	11.1984
PSA	181.49
MR	228.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.64688
PM7_Total_Energy_ev	-9666.02342
PM7_Electronic_Energy_ev	-131455.5415
PM7_Dipole_Debye	1.11188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	678.59
PM7_COSMO_Volue_cubic_ang	1118.35
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.9956673563352374
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(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)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-5,7,9-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-5,7,9-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t40-,41+/m1/s1
AuxInfo	1/1/N:21,20,34,28,39,13,37,9,31,24,16,5,12,1,27,22,8,3,4,23,7,2,26,6,11,25,15,10,30,14,36,29,38,35,32,33,41,42,40,44,43,17,18,19,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:21,20,34,28,39,13,37,9,31,24,16,5,12,1,27,22,8,3,4,23,7,2,26,6,11,25,15,10,30,14,36,29,38,35,32,33,41,42,40,44,43,17,18,19,45,46,47,50,48,51,49,52,55,54,53,56/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29s33;s30;s31;s32s36;s34s37;;;;s19s40;s41s42;s43;d17;d18;d19;;s19;;s17s41;s18s44;s40;s42;d49s51s54s55;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;s41;s42;s42;s43;s44;s45;s45;s50;s51;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-15.0263,17.7583,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,16.7583,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-15.0263,15.7583,0;-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;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.5263,16.7583,0;-14.5263,16.7583,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-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	ChEBI189894_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p0.sdf