CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186345_s0_p7 (100887)

Formula C₄₅H₇₅NO₁₀P

MW 821.06

InChIKey BRSIOWAFYFTOBM-YGEBIKQWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 134

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 43

Unbranched_Chain 21

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 7.69

logP 10.6194

PSA 183.11

MR 235.887

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.37437

PM7_Total_Energy_ev -9859.97424

PM7_Electronic_Energy_ev -141126.31562

PM7_Dipole_Debye 15.81303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.229

PM7_LUMO_Energy_ev 2.549

PM7_COSMO_Area_square_ang 678.55

PM7_COSMO_Volue_cubic_ang 1150.53

PM7_Electron_Affinity_ev -2.549

PM7_Ionization_Energy_ev 6.229

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -1.84

PM7_Electronigativity_ev 1.84

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 0.38569150148097514

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H75NO10P/h46H/q-1

InChI_3D 1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1

AuxInfo 1/1/N:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s16;s17;s24s28;s22;s23;s25;s26;s27;s29s31;s32s34;s33;s35;s38s39;;;;s15s41;s42s43;s44;d13;d14;d15;;s15;;s13s42;s14s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s42;s43;s43;s44;s45;s46;s46;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,16.3301,0;10.5,14.3301,0;-3,-1.7321,0;2,3.4641,0;11.366,16.8301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;16.5,3.3301,0;11.366,20.8301,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,15.3301,0;-2.5,-2.5981,0;3,3.4641,0;11.366,17.8301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;11.366,19.8301,0;-1,-5.1962,0;11.366,18.8301,0;-2,-3.4641,0;4,3.4641,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;5,3.4641,0;9.634,10.8301,0;9.634,8.8301,0;9.634,9.8301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;16.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.768,5.3301,0;15.634,2.8301,0;13.5,5.3301,0;17.366,2.8301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;10.067,16.5801,0;10.933,14.0801,0;-3.5,-1.7321,0;1.75,3.8971,0;11.799,16.5801,0;9.201,14.0801,0;10.866,20.8301,0;11.866,20.8301,0;11.366,21.3301,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11,15.3301,0;10,15.3301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,3.9641,0;3,2.9641,0;10.866,17.8301,0;11.866,17.8301,0;10.134,12.8301,0;9.134,12.8301,0;7,2.9641,0;7,3.9641,0;9.134,6.8301,0;10.134,6.8301,0;11.866,19.8301,0;10.866,19.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,18.8301,0;11.866,18.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,3.9641,0;4,2.9641,0;10.134,11.8301,0;9.134,11.8301,0;6,2.9641,0;6,3.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,3.9641,0;5,2.9641,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;10.134,9.8301,0;9.134,9.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;16.5,4.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;

Duplicates ChEBI186345_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.sdf

Formula	C₄₅H₇₅NO₁₀P
MW	821.06
InChIKey	BRSIOWAFYFTOBM-YGEBIKQWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	134
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	43
Unbranched_Chain	21
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	7.69
logP	10.6194
PSA	183.11
MR	235.887
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.37437
PM7_Total_Energy_ev	-9859.97424
PM7_Electronic_Energy_ev	-141126.31562
PM7_Dipole_Debye	15.81303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.229
PM7_LUMO_Energy_ev	2.549
PM7_COSMO_Area_square_ang	678.55
PM7_COSMO_Volue_cubic_ang	1150.53
PM7_Electron_Affinity_ev	-2.549
PM7_Ionization_Energy_ev	6.229
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-1.84
PM7_Electronigativity_ev	1.84
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	0.38569150148097514
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H75NO10P/h46H/q-1
InChI_3D	1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1
AuxInfo	1/1/N:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s16;s17;s24s28;s22;s23;s25;s26;s27;s29s31;s32s34;s33;s35;s38s39;;;;s15s41;s42s43;s44;d13;d14;d15;;s15;;s13s42;s14s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s42;s43;s43;s44;s45;s46;s46;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,16.3301,0;10.5,14.3301,0;-3,-1.7321,0;2,3.4641,0;11.366,16.8301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;16.5,3.3301,0;11.366,20.8301,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,15.3301,0;-2.5,-2.5981,0;3,3.4641,0;11.366,17.8301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;11.366,19.8301,0;-1,-5.1962,0;11.366,18.8301,0;-2,-3.4641,0;4,3.4641,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;5,3.4641,0;9.634,10.8301,0;9.634,8.8301,0;9.634,9.8301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;16.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.768,5.3301,0;15.634,2.8301,0;13.5,5.3301,0;17.366,2.8301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;10.067,16.5801,0;10.933,14.0801,0;-3.5,-1.7321,0;1.75,3.8971,0;11.799,16.5801,0;9.201,14.0801,0;10.866,20.8301,0;11.866,20.8301,0;11.366,21.3301,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11,15.3301,0;10,15.3301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,3.9641,0;3,2.9641,0;10.866,17.8301,0;11.866,17.8301,0;10.134,12.8301,0;9.134,12.8301,0;7,2.9641,0;7,3.9641,0;9.134,6.8301,0;10.134,6.8301,0;11.866,19.8301,0;10.866,19.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,18.8301,0;11.866,18.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,3.9641,0;4,2.9641,0;10.134,11.8301,0;9.134,11.8301,0;6,2.9641,0;6,3.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,3.9641,0;5,2.9641,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;10.134,9.8301,0;9.134,9.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;16.5,4.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;
Duplicates	ChEBI186345_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p7.sdf