CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191333_s0 (105170)

Formula C₄₂H₇₁NO₁₀P

MW 781

InChIKey BUZGPRVYXXZJOM-VNUQQAGKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

Unbranched_Chain 17

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 6.86

logP 9.6731

PSA 183.11

MR 221.94

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.4517

PM7_Total_Energy_ev -9438.14158

PM7_Electronic_Energy_ev -126629.03181

PM7_Dipole_Debye 14.03424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.297

PM7_LUMO_Energy_ev 2.753

PM7_COSMO_Area_square_ang 690.49

PM7_COSMO_Volue_cubic_ang 1082.64

PM7_Electron_Affinity_ev -2.753

PM7_Ionization_Energy_ev 6.297

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -1.772

PM7_Electronigativity_ev 1.772

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 0.3469595580110497

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H71NO10P/h43H/q-1

InChI_3D 1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,27,3,21,16,9,1,5,2,18,17,6,4,10,8,22,20,28,26,33,32,37,36,34,35,29,30,23,24,39,40,38,42,41,12,13,11,43,47,48,44,46,45,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7s14;s8;s9;s10;s12;s13;s15;s20;s21;s22;s23;s24;s25s27;s26;s28;s29;s30;s32s35;s33s34;;;;s11s38;s39s40;s41;s11;;d11;d12;d13;;s12s39;s13s42;s38;s40;s45d49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s43;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-13.866,0;-12.5,-11.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,-14.366,0;-13.366,-11.366,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-11.634,-19.366,0;-.5,.866,0;-1.5,-.866,0;-12.5,-12.866,0;-1,3.4641,0;-4,-1.7321,0;-11.634,-15.366,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-11.634,-18.366,0;-5,-1.7321,0;-11.634,-16.366,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-11.634,-17.366,0;-6,-1.7321,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.933,-14.116,0;-12.067,-11.616,0;0,2.5981,0;-2.75,-2.1651,0;-11.201,-14.116,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,-19.366,0;-11.134,-19.366,0;-11.634,-19.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-12.866,0;-13,-12.866,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,-15.366,0;-11.134,-15.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-11.134,-18.366,0;-12.134,-18.366,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,-16.366,0;-11.134,-16.366,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,-17.366,0;-12.134,-17.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;

Duplicates ChEBI191333_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.sdf

Formula	C₄₂H₇₁NO₁₀P
MW	781
InChIKey	BUZGPRVYXXZJOM-VNUQQAGKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
Unbranched_Chain	17
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	6.86
logP	9.6731
PSA	183.11
MR	221.94
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.4517
PM7_Total_Energy_ev	-9438.14158
PM7_Electronic_Energy_ev	-126629.03181
PM7_Dipole_Debye	14.03424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.297
PM7_LUMO_Energy_ev	2.753
PM7_COSMO_Area_square_ang	690.49
PM7_COSMO_Volue_cubic_ang	1082.64
PM7_Electron_Affinity_ev	-2.753
PM7_Ionization_Energy_ev	6.297
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-1.772
PM7_Electronigativity_ev	1.772
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	0.3469595580110497
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H71NO10P/h43H/q-1
InChI_3D	1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,27,3,21,16,9,1,5,2,18,17,6,4,10,8,22,20,28,26,33,32,37,36,34,35,29,30,23,24,39,40,38,42,41,12,13,11,43,47,48,44,46,45,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7s14;s8;s9;s10;s12;s13;s15;s20;s21;s22;s23;s24;s25s27;s26;s28;s29;s30;s32s35;s33s34;;;;s11s38;s39s40;s41;s11;;d11;d12;d13;;s12s39;s13s42;s38;s40;s45d49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s43;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-13.866,0;-12.5,-11.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,-14.366,0;-13.366,-11.366,0;-13.5,5.134,0;-13.366,-3.366,0;-11,-1.7321,0;-1.5,4.3301,0;-11.634,-19.366,0;-.5,.866,0;-1.5,-.866,0;-12.5,-12.866,0;-1,3.4641,0;-4,-1.7321,0;-11.634,-15.366,0;-13.366,-10.366,0;-13.366,-4.366,0;-10,-1.7321,0;-11.634,-18.366,0;-5,-1.7321,0;-11.634,-16.366,0;-13.366,-9.366,0;-13.366,-5.366,0;-9,-1.7321,0;-11.634,-17.366,0;-6,-1.7321,0;-13.366,-8.366,0;-13.366,-6.366,0;-8,-1.7321,0;-7,-1.7321,0;-13.366,-7.366,0;-12.5,4.134,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,5.134,0;-12.5,-.866,0;-12.5,6.134,0;-14,6,0;-11.5,2.134,0;-14,4.2679,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-12.5,3.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.933,-14.116,0;-12.067,-11.616,0;0,2.5981,0;-2.75,-2.1651,0;-11.201,-14.116,0;-13.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,-19.366,0;-11.134,-19.366,0;-11.634,-19.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-12.866,0;-13,-12.866,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,-15.366,0;-11.134,-15.366,0;-12.866,-10.366,0;-13.866,-10.366,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-11.134,-18.366,0;-12.134,-18.366,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,-16.366,0;-11.134,-16.366,0;-12.866,-9.366,0;-13.866,-9.366,0;-13.866,-5.366,0;-12.866,-5.366,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,-17.366,0;-12.134,-17.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.866,-7.366,0;-13.866,-7.366,0;-13,4.134,0;-12,4.134,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-12,5.134,0;-13,-.866,0;-12,6.134,0;-13,6.134,0;-12.5,6.634,0;
Duplicates	ChEBI191333_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191333_s0.sdf