CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189894_s0_p7 (104007)

Formula C₄₄H₆₉NO₁₀P

MW 803

InChIKey ZZXMIXHGPZSQRW-DPOHMQBBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 127

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.89

logP 9.7813

PSA 183.11

MR 230.132

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.51957

PM7_Total_Energy_ev -9654.80966

PM7_Electronic_Energy_ev -129670.7595

PM7_Dipole_Debye 22.04881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.339

PM7_LUMO_Energy_ev 2.088

PM7_COSMO_Area_square_ang 679.81

PM7_COSMO_Volue_cubic_ang 1108.35

PM7_Electron_Affinity_ev -2.088

PM7_Ionization_Energy_ev 6.339

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -2.1255

PM7_Electronigativity_ev 2.1255

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 0.5361042185831256

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(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]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])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)[NH3+])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)/p-1/fC44H69NO10P/h45H/q-1

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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:;6.3923,13.6603,0;.366,1.366,0;8.3923,13.6603,0;-.5,-.866,0;5.8923,12.7942,0;1.2321,.866,0;8.8923,14.5263,0;.5,-2.5981,0;6.8923,11.0622,0;2.9641,1.866,0;10.8923,14.5263,0;0,-3.4641,0;6.3923,10.1962,0;3.8301,1.366,0;11.3923,15.3923,0;8.1603,3.866,0;8.3923,6.732,0;15.5885,8,0;-2,-3.4641,0;16.3923,15.3923,0;-.5,.866,0;7.3923,13.6603,0;0,-1.7321,0;6.3923,11.9282,0;2.0981,1.366,0;9.8923,14.5263,0;-1,-3.4641,0;6.8923,9.3301,0;4.6962,1.866,0;12.3923,15.3923,0;7.2942,3.366,0;7.8923,7.5981,0;15.3923,15.3923,0;7.3923,8.4641,0;5.5622,2.366,0;13.3923,15.3923,0;6.4282,2.866,0;14.3923,15.3923,0;14.2224,8.366,0;9.0263,5.366,0;10.7583,6.366,0;15.0885,8.866,0;9.8923,5.866,0;15.9545,9.366,0;9.0263,3.366,0;7.8923,5.866,0;15.0885,7.134,0;11.9904,8.232,0;16.5885,8,0;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;6.1423,14.0933,0;.366,1.866,0;8.6423,13.2272,0;-1,-.866,0;5.3923,12.7942,0;1.2321,.366,0;8.6423,14.9593,0;1,-2.5981,0;7.3923,11.0622,0;2.9641,2.366,0;11.1423,14.0933,0;.25,-3.8971,0;5.8923,10.1962,0;3.8301,.866,0;11.1423,15.8253,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;16.3923,14.8923,0;16.3923,15.8923,0;16.8923,15.3923,0;-.75,1.299,0;-.933,.616,0;7.3923,13.1603,0;7.3923,14.1603,0;.433,-1.4821,0;-.433,-1.9821,0;6.8253,12.1782,0;5.9593,11.6782,0;1.8481,1.799,0;2.3481,.933,0;9.8923,14.0263,0;9.8923,15.0263,0;-1,-2.9641,0;-1,-3.9641,0;7.3253,9.5801,0;6.4593,9.0801,0;4.4462,2.299,0;4.9462,1.433,0;12.3923,14.8923,0;12.3923,15.8923,0;7.5442,2.933,0;7.0442,3.799,0;7.4593,7.3481,0;8.3253,7.8481,0;15.3923,15.8923,0;15.3923,14.8923,0;7.8253,8.7141,0;6.9593,8.2141,0;5.3122,2.799,0;5.8122,1.933,0;13.3923,14.8923,0;13.3923,15.8923,0;6.6782,2.433,0;6.1782,3.299,0;14.3923,15.8923,0;14.3923,14.8923,0;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;14.8385,9.299,0;10.1423,5.433,0;15.7045,9.799,0;16.2045,8.933,0;16.3875,9.616,0;

Duplicates ChEBI189894_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.sdf

Formula	C₄₄H₆₉NO₁₀P
MW	803
InChIKey	ZZXMIXHGPZSQRW-DPOHMQBBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	127
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.89
logP	9.7813
PSA	183.11
MR	230.132
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.51957
PM7_Total_Energy_ev	-9654.80966
PM7_Electronic_Energy_ev	-129670.7595
PM7_Dipole_Debye	22.04881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.339
PM7_LUMO_Energy_ev	2.088
PM7_COSMO_Area_square_ang	679.81
PM7_COSMO_Volue_cubic_ang	1108.35
PM7_Electron_Affinity_ev	-2.088
PM7_Ionization_Energy_ev	6.339
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-2.1255
PM7_Electronigativity_ev	2.1255
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	0.5361042185831256
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(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]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])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)[NH3+])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)/p-1/fC44H69NO10P/h45H/q-1
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)/p+1/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:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:;6.3923,13.6603,0;.366,1.366,0;8.3923,13.6603,0;-.5,-.866,0;5.8923,12.7942,0;1.2321,.866,0;8.8923,14.5263,0;.5,-2.5981,0;6.8923,11.0622,0;2.9641,1.866,0;10.8923,14.5263,0;0,-3.4641,0;6.3923,10.1962,0;3.8301,1.366,0;11.3923,15.3923,0;8.1603,3.866,0;8.3923,6.732,0;15.5885,8,0;-2,-3.4641,0;16.3923,15.3923,0;-.5,.866,0;7.3923,13.6603,0;0,-1.7321,0;6.3923,11.9282,0;2.0981,1.366,0;9.8923,14.5263,0;-1,-3.4641,0;6.8923,9.3301,0;4.6962,1.866,0;12.3923,15.3923,0;7.2942,3.366,0;7.8923,7.5981,0;15.3923,15.3923,0;7.3923,8.4641,0;5.5622,2.366,0;13.3923,15.3923,0;6.4282,2.866,0;14.3923,15.3923,0;14.2224,8.366,0;9.0263,5.366,0;10.7583,6.366,0;15.0885,8.866,0;9.8923,5.866,0;15.9545,9.366,0;9.0263,3.366,0;7.8923,5.866,0;15.0885,7.134,0;11.9904,8.232,0;16.5885,8,0;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;6.1423,14.0933,0;.366,1.866,0;8.6423,13.2272,0;-1,-.866,0;5.3923,12.7942,0;1.2321,.366,0;8.6423,14.9593,0;1,-2.5981,0;7.3923,11.0622,0;2.9641,2.366,0;11.1423,14.0933,0;.25,-3.8971,0;5.8923,10.1962,0;3.8301,.866,0;11.1423,15.8253,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;16.3923,14.8923,0;16.3923,15.8923,0;16.8923,15.3923,0;-.75,1.299,0;-.933,.616,0;7.3923,13.1603,0;7.3923,14.1603,0;.433,-1.4821,0;-.433,-1.9821,0;6.8253,12.1782,0;5.9593,11.6782,0;1.8481,1.799,0;2.3481,.933,0;9.8923,14.0263,0;9.8923,15.0263,0;-1,-2.9641,0;-1,-3.9641,0;7.3253,9.5801,0;6.4593,9.0801,0;4.4462,2.299,0;4.9462,1.433,0;12.3923,14.8923,0;12.3923,15.8923,0;7.5442,2.933,0;7.0442,3.799,0;7.4593,7.3481,0;8.3253,7.8481,0;15.3923,15.8923,0;15.3923,14.8923,0;7.8253,8.7141,0;6.9593,8.2141,0;5.3122,2.799,0;5.8122,1.933,0;13.3923,14.8923,0;13.3923,15.8923,0;6.6782,2.433,0;6.1782,3.299,0;14.3923,15.8923,0;14.3923,14.8923,0;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;14.8385,9.299,0;10.1423,5.433,0;15.7045,9.799,0;16.2045,8.933,0;16.3875,9.616,0;
Duplicates	ChEBI189894_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189894_s0_p7.sdf