CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180637_s0_p7 (96437)

Formula C₄₁H₆₆NO₈P

MW 731.95

InChIKey XPVPRBUMVPRRIJ-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 36

Unbranched_Chain 17

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 7.65

logP 9.5479

PSA 145.81

MR 213.939

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.00811

PM7_Total_Energy_ev -8651.50549

PM7_Electronic_Energy_ev -111213.71304

PM7_Dipole_Debye 11.00994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 665.76

PM7_COSMO_Volue_cubic_ang 1026.44

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -4.158

PM7_Electronigativity_ev 4.158

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 1.7912312474098633

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])O

InChI 1/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39H,3-4,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/f/h42H

InChI_3D 1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39H,3-4,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-/m1/s1

AuxInfo 1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,40,41,17,18,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;s37;;;s39s40;s37;d17;d18;;;s17s39;s18s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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:;4.8923,16.2583,0;.366,1.366,0;5.8923,14.5263,0;-.5,-.866,0;5.3923,17.1244,0;1.2321,.866,0;5.3923,13.6603,0;.5,-2.5981,0;7.3923,17.1244,0;2.9641,1.866,0;6.3923,11.9282,0;0,-3.4641,0;7.8923,17.9904,0;3.8301,1.366,0;5.8923,11.0622,0;8.1603,3.866,0;8.3923,6.732,0;-2,-3.4641,0;9.8923,17.9904,0;-.5,.866,0;5.3923,15.3923,0;0,-1.7321,0;6.3923,17.1244,0;2.0981,1.366,0;5.8923,12.7942,0;-1,-3.4641,0;8.8923,17.9904,0;4.6962,1.866,0;6.3923,10.1962,0;7.2942,3.366,0;7.8923,7.5981,0;5.5622,2.366,0;6.8923,9.3301,0;6.4282,2.866,0;7.3923,8.4641,0;15.0885,8.866,0;14.2224,8.366,0;9.0263,5.366,0;10.7583,6.366,0;9.8923,5.866,0;15.9545,9.366,0;9.0263,3.366,0;7.8923,5.866,0;11.9904,8.232,0;12.9904,6.5,0;8.1603,4.866,0;9.3923,6.732,0;13.3564,7.866,0;11.6244,6.866,0;12.4904,7.366,0;.5,0,0;4.3923,16.2583,0;.366,1.866,0;6.3923,14.5263,0;-1,-.866,0;5.1423,17.5574,0;1.2321,.366,0;4.8923,13.6603,0;1,-2.5981,0;7.6423,16.6913,0;2.9641,2.366,0;6.8923,11.9282,0;.25,-3.8971,0;7.6423,18.4234,0;3.8301,.866,0;5.3923,11.0622,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.8923,17.4904,0;9.8923,18.4904,0;10.3923,17.9904,0;-.75,1.299,0;-.933,.616,0;5.8253,15.6423,0;4.9593,15.1423,0;.433,-1.4821,0;-.433,-1.9821,0;6.3923,16.6244,0;6.3923,17.6244,0;1.8481,1.799,0;2.3481,.933,0;6.3253,13.0442,0;5.4593,12.5442,0;-1,-2.9641,0;-1,-3.9641,0;8.8923,17.4904,0;8.8923,18.4904,0;4.4462,2.299,0;4.9462,1.433,0;6.8253,10.4462,0;5.9593,9.9462,0;7.5442,2.933,0;7.0442,3.799,0;7.4593,7.3481,0;8.3253,7.8481,0;5.3122,2.799,0;5.8122,1.933,0;7.3253,9.5801,0;6.4593,9.0801,0;6.6782,2.433,0;6.1782,3.299,0;6.9593,8.2141,0;7.8253,8.7141,0;14.8385,9.299,0;15.3385,8.433,0;14.4724,7.933,0;13.9724,8.799,0;9.2763,4.933,0;8.7763,5.799,0;10.5083,6.799,0;11.0083,5.933,0;10.1423,5.433,0;15.7045,9.799,0;16.2045,8.933,0;16.3875,9.616,0;

Duplicates ChEBI180637_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.sdf

Formula	C₄₁H₆₆NO₈P
MW	731.95
InChIKey	XPVPRBUMVPRRIJ-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	36
Unbranched_Chain	17
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	7.65
logP	9.5479
PSA	145.81
MR	213.939
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.00811
PM7_Total_Energy_ev	-8651.50549
PM7_Electronic_Energy_ev	-111213.71304
PM7_Dipole_Debye	11.00994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	665.76
PM7_COSMO_Volue_cubic_ang	1026.44
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-4.158
PM7_Electronigativity_ev	4.158
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	1.7912312474098633
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])O
InChI	1/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39H,3-4,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D	1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39H,3-4,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-/m1/s1
AuxInfo	1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,40,41,17,18,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;s37;;;s39s40;s37;d17;d18;;;s17s39;s18s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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:;4.8923,16.2583,0;.366,1.366,0;5.8923,14.5263,0;-.5,-.866,0;5.3923,17.1244,0;1.2321,.866,0;5.3923,13.6603,0;.5,-2.5981,0;7.3923,17.1244,0;2.9641,1.866,0;6.3923,11.9282,0;0,-3.4641,0;7.8923,17.9904,0;3.8301,1.366,0;5.8923,11.0622,0;8.1603,3.866,0;8.3923,6.732,0;-2,-3.4641,0;9.8923,17.9904,0;-.5,.866,0;5.3923,15.3923,0;0,-1.7321,0;6.3923,17.1244,0;2.0981,1.366,0;5.8923,12.7942,0;-1,-3.4641,0;8.8923,17.9904,0;4.6962,1.866,0;6.3923,10.1962,0;7.2942,3.366,0;7.8923,7.5981,0;5.5622,2.366,0;6.8923,9.3301,0;6.4282,2.866,0;7.3923,8.4641,0;15.0885,8.866,0;14.2224,8.366,0;9.0263,5.366,0;10.7583,6.366,0;9.8923,5.866,0;15.9545,9.366,0;9.0263,3.366,0;7.8923,5.866,0;11.9904,8.232,0;12.9904,6.5,0;8.1603,4.866,0;9.3923,6.732,0;13.3564,7.866,0;11.6244,6.866,0;12.4904,7.366,0;.5,0,0;4.3923,16.2583,0;.366,1.866,0;6.3923,14.5263,0;-1,-.866,0;5.1423,17.5574,0;1.2321,.366,0;4.8923,13.6603,0;1,-2.5981,0;7.6423,16.6913,0;2.9641,2.366,0;6.8923,11.9282,0;.25,-3.8971,0;7.6423,18.4234,0;3.8301,.866,0;5.3923,11.0622,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.8923,17.4904,0;9.8923,18.4904,0;10.3923,17.9904,0;-.75,1.299,0;-.933,.616,0;5.8253,15.6423,0;4.9593,15.1423,0;.433,-1.4821,0;-.433,-1.9821,0;6.3923,16.6244,0;6.3923,17.6244,0;1.8481,1.799,0;2.3481,.933,0;6.3253,13.0442,0;5.4593,12.5442,0;-1,-2.9641,0;-1,-3.9641,0;8.8923,17.4904,0;8.8923,18.4904,0;4.4462,2.299,0;4.9462,1.433,0;6.8253,10.4462,0;5.9593,9.9462,0;7.5442,2.933,0;7.0442,3.799,0;7.4593,7.3481,0;8.3253,7.8481,0;5.3122,2.799,0;5.8122,1.933,0;7.3253,9.5801,0;6.4593,9.0801,0;6.6782,2.433,0;6.1782,3.299,0;6.9593,8.2141,0;7.8253,8.7141,0;14.8385,9.299,0;15.3385,8.433,0;14.4724,7.933,0;13.9724,8.799,0;9.2763,4.933,0;8.7763,5.799,0;10.5083,6.799,0;11.0083,5.933,0;10.1423,5.433,0;15.7045,9.799,0;16.2045,8.933,0;16.3875,9.616,0;
Duplicates	ChEBI180637_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180637_s0_p7.sdf