CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185345_s0_p7 (99978)

Formula C₃₇H₇₀NO₇P

MW 671.94

InChIKey XAXUTKKCQMYMCO-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.59

logP 9.9285

PSA 128.74

MR 196.881

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.32087

PM7_Total_Energy_ev -7920.86968

PM7_Electronic_Energy_ev -91456.85116

PM7_Dipole_Debye 21.47031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.798

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 730.98

PM7_COSMO_Volue_cubic_ang 981.86

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 7.798

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 2.732688613001303

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCCCC=CCCCCCC)CCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h38H

InChI_3D 1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/p+1/b12-10-,15-13-,32-29-/t36-/m1/s1

AuxInfo 1/1/N:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,40,41,42,43,44,45,46/E:(40,41)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s16;s12;s11;s13;s14;s15;s17;s19s24;s20;s21;s22;s23;s26s29;s27;s28s31;;s33;;;s35s36;s33;d7;;;s6s37;s7s35;s34;s36;d40s41s44s45;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;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;s38;s38;s38;/rC:;-.5,-.866,0;-2.3397,-9.7321,0;-2.3397,-8.7321,0;-10.134,-4.2321,0;-10.134,-3.2321,0;-8.5,-.866,0;-2,3.4641,0;2.8564,-12.7321,0;-.5,.866,0;-1.5,-.866,0;-1.4737,-10.2321,0;-3.2058,-8.2321,0;-9.2679,-4.7321,0;-7.5,-.866,0;-1.5,2.5981,0;1.9904,-12.2321,0;-1,1.7321,0;-.6077,-10.7321,0;-2.5,-.866,0;-4.0718,-7.7321,0;-8.4019,-5.2321,0;-6.5,-.866,0;1.1244,-11.7321,0;.2583,-11.2321,0;-3.5,-.866,0;-4.9378,-7.2321,0;-7.5359,-5.7321,0;-5.5,-.866,0;-4.5,-.866,0;-5.8038,-6.7321,0;-6.6699,-6.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-14,-2.7321,0;-14,-.7321,0;-11,-2.7321,0;-9,-1.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-2.7728,-9.9821,0;-1.9067,-8.4821,0;-10.567,-4.4821,0;-9.701,-2.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;3.1064,-12.299,0;2.6064,-13.1651,0;3.2894,-12.9821,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.2237,-9.799,0;-1.7237,-10.6651,0;-3.4558,-8.6651,0;-2.9558,-7.799,0;-9.0179,-4.299,0;-9.5179,-5.1651,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;1.7404,-12.6651,0;2.2404,-11.799,0;-.567,1.9821,0;-1.433,1.4821,0;-.3577,-10.299,0;-.8577,-11.1651,0;-2.5,-.366,0;-2.5,-1.366,0;-4.3218,-8.1651,0;-3.8218,-7.299,0;-8.1519,-4.799,0;-8.6519,-5.6651,0;-6.5,-.366,0;-6.5,-1.366,0;.8744,-12.1651,0;1.3744,-11.299,0;.5083,-10.799,0;.0083,-11.6651,0;-3.5,-1.366,0;-3.5,-.366,0;-5.1878,-7.6651,0;-4.6878,-6.799,0;-7.2859,-5.299,0;-7.7859,-6.1651,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-6.0538,-7.1651,0;-5.5538,-6.299,0;-6.4199,-5.799,0;-6.9199,-6.6651,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;

Duplicates ChEBI185345_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.sdf

Formula	C₃₇H₇₀NO₇P
MW	671.94
InChIKey	XAXUTKKCQMYMCO-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.59
logP	9.9285
PSA	128.74
MR	196.881
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.32087
PM7_Total_Energy_ev	-7920.86968
PM7_Electronic_Energy_ev	-91456.85116
PM7_Dipole_Debye	21.47031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.798
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	730.98
PM7_COSMO_Volue_cubic_ang	981.86
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	7.798
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	2.732688613001303
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCCCC=CCCCCCC)CCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/f/h38H
InChI_3D	1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-36(35-45-46(40,41)44-33-31-38)34-43-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12-13,15,29,32,36H,3-9,11,14,16-28,30-31,33-35,38H2,1-2H3,(H,40,41)/p+1/b12-10-,15-13-,32-29-/t36-/m1/s1
AuxInfo	1/1/N:9,8,17,16,24,18,25,10,19,1,12,2,3,11,4,13,21,27,31,20,32,26,28,30,22,29,14,23,5,15,33,6,34,35,36,37,7,38,39,40,41,42,43,44,45,46/E:(40,41)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10s16;s12;s11;s13;s14;s15;s17;s19s24;s20;s21;s22;s23;s26s29;s27;s28s31;;s33;;;s35s36;s33;d7;;;s6s37;s7s35;s34;s36;d40s41s44s45;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;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;s38;s38;s38;/rC:;-.5,-.866,0;-2.3397,-9.7321,0;-2.3397,-8.7321,0;-10.134,-4.2321,0;-10.134,-3.2321,0;-8.5,-.866,0;-2,3.4641,0;2.8564,-12.7321,0;-.5,.866,0;-1.5,-.866,0;-1.4737,-10.2321,0;-3.2058,-8.2321,0;-9.2679,-4.7321,0;-7.5,-.866,0;-1.5,2.5981,0;1.9904,-12.2321,0;-1,1.7321,0;-.6077,-10.7321,0;-2.5,-.866,0;-4.0718,-7.7321,0;-8.4019,-5.2321,0;-6.5,-.866,0;1.1244,-11.7321,0;.2583,-11.2321,0;-3.5,-.866,0;-4.9378,-7.2321,0;-7.5359,-5.7321,0;-5.5,-.866,0;-4.5,-.866,0;-5.8038,-6.7321,0;-6.6699,-6.2321,0;-17,-1.7321,0;-16,-1.7321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-18,-1.7321,0;-9,0,0;-14,-2.7321,0;-14,-.7321,0;-11,-2.7321,0;-9,-1.7321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;.5,0,0;-.25,-1.299,0;-2.7728,-9.9821,0;-1.9067,-8.4821,0;-10.567,-4.4821,0;-9.701,-2.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;3.1064,-12.299,0;2.6064,-13.1651,0;3.2894,-12.9821,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.2237,-9.799,0;-1.7237,-10.6651,0;-3.4558,-8.6651,0;-2.9558,-7.799,0;-9.0179,-4.299,0;-9.5179,-5.1651,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;1.7404,-12.6651,0;2.2404,-11.799,0;-.567,1.9821,0;-1.433,1.4821,0;-.3577,-10.299,0;-.8577,-11.1651,0;-2.5,-.366,0;-2.5,-1.366,0;-4.3218,-8.1651,0;-3.8218,-7.299,0;-8.1519,-4.799,0;-8.6519,-5.6651,0;-6.5,-.366,0;-6.5,-1.366,0;.8744,-12.1651,0;1.3744,-11.299,0;.5083,-10.799,0;.0083,-11.6651,0;-3.5,-1.366,0;-3.5,-.366,0;-5.1878,-7.6651,0;-4.6878,-6.799,0;-7.2859,-5.299,0;-7.7859,-6.1651,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-6.0538,-7.1651,0;-5.5538,-6.299,0;-6.4199,-5.799,0;-6.9199,-6.6651,0;-17,-2.2321,0;-17,-1.2321,0;-16,-1.2321,0;-16,-2.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;-18,-2.2321,0;-18,-1.2321,0;-18.5,-1.7321,0;
Duplicates	ChEBI185345_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185345_s0_p7.sdf