CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190175_s0_p7 (104262)

Formula C₄₁H₇₆NO₈P

MW 742.03

InChIKey NDFYJHAUVLKSLS-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.92

logP 10.6679

PSA 145.81

MR 216.309

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.091

PM7_Total_Energy_ev -8790.51229

PM7_Electronic_Energy_ev -120422.38923

PM7_Dipole_Debye 9.00704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev 0.69

PM7_COSMO_Area_square_ang 673.97

PM7_COSMO_Volue_cubic_ang 1042.22

PM7_Electron_Affinity_ev -0.69

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 9.609

PM7_Global_Hardness_ev 4.8045

PM7_Global_Softness_ev 0.2081382037673015

PM7_Chemical_Potential_ev -4.1145

PM7_Electronigativity_ev 4.1145

PM7_Back_Donation_Energy_ev -1.201125

PM7_Electrophilicity_ev 1.761797299406806

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/f/h42H

InChI_3D 1S/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/p+1/b12-10-,13-11-,17-16-/t39-/m1/s1

AuxInfo 1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;s37;;;s39s40;s37;d7;d8;;;s7s39;s8s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;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;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;14,13.4641,0;13.134,12.9641,0;11.5,2.5981,0;13.134,4.9641,0;14,17.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;14,14.4641,0;13.134,11.9641,0;10.5,2.5981,0;13.134,5.9641,0;14,16.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;14,15.4641,0;13.134,10.9641,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;2.5,2.5981,0;13.134,9.9641,0;8.5,2.5981,0;13.134,7.9641,0;3.5,2.5981,0;13.134,8.9641,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;12,1.7321,0;12.2679,4.4641,0;17,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.433,13.2141,0;12.701,13.2141,0;13.5,17.4641,0;14.5,17.4641,0;14,17.9641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,14.4641,0;14.5,14.4641,0;13.634,11.9641,0;12.634,11.9641,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;14.5,16.4641,0;13.5,16.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,15.4641,0;14.5,15.4641,0;13.634,10.9641,0;12.634,10.9641,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;13.634,9.9641,0;12.634,9.9641,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;3.5,2.0981,0;3.5,3.0981,0;13.634,8.9641,0;12.634,8.9641,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;21,3.9641,0;21,2.9641,0;21.5,3.4641,0;

Duplicates ChEBI190175_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.sdf

Formula	C₄₁H₇₆NO₈P
MW	742.03
InChIKey	NDFYJHAUVLKSLS-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.92
logP	10.6679
PSA	145.81
MR	216.309
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.091
PM7_Total_Energy_ev	-8790.51229
PM7_Electronic_Energy_ev	-120422.38923
PM7_Dipole_Debye	9.00704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	0.69
PM7_COSMO_Area_square_ang	673.97
PM7_COSMO_Volue_cubic_ang	1042.22
PM7_Electron_Affinity_ev	-0.69
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	9.609
PM7_Global_Hardness_ev	4.8045
PM7_Global_Softness_ev	0.2081382037673015
PM7_Chemical_Potential_ev	-4.1145
PM7_Electronigativity_ev	4.1145
PM7_Back_Donation_Energy_ev	-1.201125
PM7_Electrophilicity_ev	1.761797299406806
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D	1S/C41H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,39H,3-9,14-15,18-38,42H2,1-2H3,(H,45,46)/p+1/b12-10-,13-11-,17-16-/t39-/m1/s1
AuxInfo	1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,31,34,23,36,35,28,33,32,29,30,24,25,16,17,37,38,39,40,41,7,8,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34s35;;s37;;;s39s40;s37;d7;d8;;;s7s39;s8s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;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;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;14,13.4641,0;13.134,12.9641,0;11.5,2.5981,0;13.134,4.9641,0;14,17.4641,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;14,14.4641,0;13.134,11.9641,0;10.5,2.5981,0;13.134,5.9641,0;14,16.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;14,15.4641,0;13.134,10.9641,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;2.5,2.5981,0;13.134,9.9641,0;8.5,2.5981,0;13.134,7.9641,0;3.5,2.5981,0;13.134,8.9641,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;12,1.7321,0;12.2679,4.4641,0;17,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;14.433,13.2141,0;12.701,13.2141,0;13.5,17.4641,0;14.5,17.4641,0;14,17.9641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,14.4641,0;14.5,14.4641,0;13.634,11.9641,0;12.634,11.9641,0;10.5,2.0981,0;10.5,3.0981,0;12.634,5.9641,0;13.634,5.9641,0;14.5,16.4641,0;13.5,16.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,15.4641,0;14.5,15.4641,0;13.634,10.9641,0;12.634,10.9641,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;13.634,9.9641,0;12.634,9.9641,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;3.5,2.0981,0;3.5,3.0981,0;13.634,8.9641,0;12.634,8.9641,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;21,3.9641,0;21,2.9641,0;21.5,3.4641,0;
Duplicates	ChEBI190175_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190175_s0_p7.sdf