CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188288_s0_p0 (102637)

Formula C₄₃H₇₆NO₁₀P

MW 798.05

InChIKey CVGUYFZVGSMLAW-JZOHUPIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 43

Unbranched_Chain 21

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 8.37

logP 11.7043

PSA 181.49

MR 225.964

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.60205

PM7_Total_Energy_ev -9627.14592

PM7_Electronic_Energy_ev -123114.53693

PM7_Dipole_Debye 4.31332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 784.41

PM7_COSMO_Volue_cubic_ang 1102.04

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.695887912798214

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H

InChI_3D 1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,18-17-,21-20-,25-23-/t39-,40+/m1/s1

AuxInfo 1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,38,3,1,14,2,4,16,6,36,8,18,34,24,32,29,30,25,26,19,20,40,41,39,43,42,9,10,11,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,38,3,1,14,2,4,16,6,36,8,18,34,24,32,29,30,25,26,19,20,40,41,39,43,42,9,10,11,44,45,46,49,47,50,48,51,54,53,52,55/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s25;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s11;;s9s40;s10s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;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;s44;s44;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;-.5,-6.0622,0;9.634,18.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.732,0;9.634,5.0981,0;-1,-5.1962,0;9.634,17.0981,0;-2,-3.4641,0;4,1.7321,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;9.634,16.0981,0;5,1.732,0;9.634,7.0981,0;9.634,15.0981,0;9.634,8.0981,0;9.634,14.0981,0;9.634,9.0981,0;9.634,13.0981,0;9.634,10.0981,0;9.634,12.0981,0;9.634,11.0981,0;13.5,4.5981,0;9.5,2.5981,0;11.5,2.5981,0;13.5,5.5981,0;10.5,2.5981,0;13.5,6.5981,0;8.5,.866,0;8.768,3.5981,0;12,6.4641,0;14.5,2.5981,0;12,4.732,0;13.5,1.5981,0;8.5,2.5981,0;10.5,3.5981,0;13.5,3.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,18.0981,0;10.134,18.0981,0;9.634,18.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.232,0;7,2.232,0;9.134,5.0981,0;10.134,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.134,17.0981,0;9.134,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.232,0;6,2.232,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.134,16.0981,0;9.134,16.0981,0;5,2.232,0;5,1.232,0;9.134,7.0981,0;10.134,7.0981,0;10.134,15.0981,0;9.134,15.0981,0;9.134,8.0981,0;10.134,8.0981,0;10.134,14.0981,0;9.134,14.0981,0;9.134,9.0981,0;10.134,9.0981,0;10.134,13.0981,0;9.134,13.0981,0;9.134,10.0981,0;10.134,10.0981,0;10.134,12.0981,0;9.134,12.0981,0;9.134,11.0981,0;10.134,11.0981,0;14,4.5981,0;13,4.5981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;14,5.5981,0;10.5,2.0981,0;13.067,6.8481,0;13.933,6.8481,0;11.5,4.732,0;13.933,1.3481,0;

Duplicates ChEBI188288_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.sdf

Formula	C₄₃H₇₆NO₁₀P
MW	798.05
InChIKey	CVGUYFZVGSMLAW-JZOHUPIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	43
Unbranched_Chain	21
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	8.37
logP	11.7043
PSA	181.49
MR	225.964
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.60205
PM7_Total_Energy_ev	-9627.14592
PM7_Electronic_Energy_ev	-123114.53693
PM7_Dipole_Debye	4.31332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	784.41
PM7_COSMO_Volue_cubic_ang	1102.04
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.695887912798214
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D	1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,18-17-,21-20-,25-23-/t39-,40+/m1/s1
AuxInfo	1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,38,3,1,14,2,4,16,6,36,8,18,34,24,32,29,30,25,26,19,20,40,41,39,43,42,9,10,11,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,38,3,1,14,2,4,16,6,36,8,18,34,24,32,29,30,25,26,19,20,40,41,39,43,42,9,10,11,44,45,46,49,47,50,48,51,54,53,52,55/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s25;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s11;;s9s40;s10s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;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;s44;s44;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;-.5,-6.0622,0;9.634,18.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.732,0;9.634,5.0981,0;-1,-5.1962,0;9.634,17.0981,0;-2,-3.4641,0;4,1.7321,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;9.634,16.0981,0;5,1.732,0;9.634,7.0981,0;9.634,15.0981,0;9.634,8.0981,0;9.634,14.0981,0;9.634,9.0981,0;9.634,13.0981,0;9.634,10.0981,0;9.634,12.0981,0;9.634,11.0981,0;13.5,4.5981,0;9.5,2.5981,0;11.5,2.5981,0;13.5,5.5981,0;10.5,2.5981,0;13.5,6.5981,0;8.5,.866,0;8.768,3.5981,0;12,6.4641,0;14.5,2.5981,0;12,4.732,0;13.5,1.5981,0;8.5,2.5981,0;10.5,3.5981,0;13.5,3.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,18.0981,0;10.134,18.0981,0;9.634,18.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.232,0;7,2.232,0;9.134,5.0981,0;10.134,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.134,17.0981,0;9.134,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.232,0;6,2.232,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.134,16.0981,0;9.134,16.0981,0;5,2.232,0;5,1.232,0;9.134,7.0981,0;10.134,7.0981,0;10.134,15.0981,0;9.134,15.0981,0;9.134,8.0981,0;10.134,8.0981,0;10.134,14.0981,0;9.134,14.0981,0;9.134,9.0981,0;10.134,9.0981,0;10.134,13.0981,0;9.134,13.0981,0;9.134,10.0981,0;10.134,10.0981,0;10.134,12.0981,0;9.134,12.0981,0;9.134,11.0981,0;10.134,11.0981,0;14,4.5981,0;13,4.5981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;14,5.5981,0;10.5,2.0981,0;13.067,6.8481,0;13.933,6.8481,0;11.5,4.732,0;13.933,1.3481,0;
Duplicates	ChEBI188288_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p0.sdf