CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187992_s0 (102356)

Formula C₂₇H₅₆NO₆P

MW 521.72

InChIKey PMGYFTVAICGLRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.51

logP 6.8953

PSA 84.03

MR 147.969

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.0036

PM7_Total_Energy_ev -6207.69977

PM7_Electronic_Energy_ev -63055.38975

PM7_Dipole_Debye 15.93013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 573.52

PM7_COSMO_Volue_cubic_ang 740.28

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.6470839817547627

OPENEYE_Name [(2~{R})-2-methoxy-3-[(~{Z})-octadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC

InChI 1/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h13-14,27H,6-12,15-26H2,1-5H3

InChI_3D 1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h13-14,27H,6-12,15-26H2,1-5H3/p+1/b14-13-/t27-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,10,13,16,17,14,11,8,1,2,9,12,15,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35/E:(2,3,4)(29,30)/CRV:28+1,29-1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;;s21;s22;;;s25s26;s4s5s6s22;;;s7s27;s23s25;s24;s26;s29d30s33s34;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;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;/rC:;-.5,-.866,0;-4,6.9282,0;-15.5885,-10.732,0;-14.2224,-11.0981,0;-15.2224,-9.366,0;-7.6603,-8.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-.866,-2.2321,0;-3,5.1962,0;-1.5,2.5981,0;-1.7321,-2.7321,0;-2.5,4.3301,0;-2,3.4641,0;-2.5981,-3.2321,0;-3.4641,-3.7321,0;-4.3301,-4.2321,0;-5.1962,-4.7321,0;-13.8564,-9.732,0;-6.0622,-5.2321,0;-12.9904,-9.232,0;-7.7942,-6.232,0;-9.5263,-7.232,0;-8.6603,-6.732,0;-14.7224,-10.232,0;-10.7583,-9.0981,0;-11.7583,-7.366,0;-8.1603,-7.5981,0;-6.9282,-5.7321,0;-12.1244,-8.732,0;-10.3923,-7.732,0;-11.2583,-8.232,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.8385,-10.299,0;-15.3385,-11.1651,0;-16.0215,-10.982,0;-14.6554,-11.3481,0;-13.7894,-10.8481,0;-13.9724,-11.5311,0;-14.7894,-9.116,0;-15.6554,-9.616,0;-15.4724,-8.933,0;-7.2272,-8.2141,0;-8.0933,-8.7141,0;-7.4103,-8.8971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-1.116,-1.799,0;-.616,-2.6651,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.2141,-4.1651,0;-3.7141,-3.299,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-4.9462,-5.1651,0;-5.4462,-4.299,0;-14.1064,-9.299,0;-13.6064,-10.1651,0;-5.8122,-5.6651,0;-6.3122,-4.799,0;-13.2404,-8.799,0;-12.7404,-9.6651,0;-8.0442,-5.799,0;-7.5442,-6.6651,0;-9.2763,-7.6651,0;-9.7763,-6.799,0;-8.9103,-6.299,0;

Duplicates ChEBI187992_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.sdf

Formula	C₂₇H₅₆NO₆P
MW	521.72
InChIKey	PMGYFTVAICGLRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.51
logP	6.8953
PSA	84.03
MR	147.969
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.0036
PM7_Total_Energy_ev	-6207.69977
PM7_Electronic_Energy_ev	-63055.38975
PM7_Dipole_Debye	15.93013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	573.52
PM7_COSMO_Volue_cubic_ang	740.28
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.6470839817547627
OPENEYE_Name	[(2~{R})-2-methoxy-3-[(~{Z})-octadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC
InChI	1/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h13-14,27H,6-12,15-26H2,1-5H3
InChI_3D	1S/C27H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h13-14,27H,6-12,15-26H2,1-5H3/p+1/b14-13-/t27-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,10,13,16,17,14,11,8,1,2,9,12,15,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35/E:(2,3,4)(29,30)/CRV:28+1,29-1/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s20;;s21;s22;;;s25s26;s4s5s6s22;;;s7s27;s23s25;s24;s26;s29d30s33s34;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;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;/rC:;-.5,-.866,0;-4,6.9282,0;-15.5885,-10.732,0;-14.2224,-11.0981,0;-15.2224,-9.366,0;-7.6603,-8.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;-.866,-2.2321,0;-3,5.1962,0;-1.5,2.5981,0;-1.7321,-2.7321,0;-2.5,4.3301,0;-2,3.4641,0;-2.5981,-3.2321,0;-3.4641,-3.7321,0;-4.3301,-4.2321,0;-5.1962,-4.7321,0;-13.8564,-9.732,0;-6.0622,-5.2321,0;-12.9904,-9.232,0;-7.7942,-6.232,0;-9.5263,-7.232,0;-8.6603,-6.732,0;-14.7224,-10.232,0;-10.7583,-9.0981,0;-11.7583,-7.366,0;-8.1603,-7.5981,0;-6.9282,-5.7321,0;-12.1244,-8.732,0;-10.3923,-7.732,0;-11.2583,-8.232,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-15.8385,-10.299,0;-15.3385,-11.1651,0;-16.0215,-10.982,0;-14.6554,-11.3481,0;-13.7894,-10.8481,0;-13.9724,-11.5311,0;-14.7894,-9.116,0;-15.6554,-9.616,0;-15.4724,-8.933,0;-7.2272,-8.2141,0;-8.0933,-8.7141,0;-7.4103,-8.8971,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-1.116,-1.799,0;-.616,-2.6651,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.2141,-4.1651,0;-3.7141,-3.299,0;-4.0801,-4.6651,0;-4.5801,-3.799,0;-4.9462,-5.1651,0;-5.4462,-4.299,0;-14.1064,-9.299,0;-13.6064,-10.1651,0;-5.8122,-5.6651,0;-6.3122,-4.799,0;-13.2404,-8.799,0;-12.7404,-9.6651,0;-8.0442,-5.799,0;-7.5442,-6.6651,0;-9.2763,-7.6651,0;-9.7763,-6.799,0;-8.9103,-6.299,0;
Duplicates	ChEBI187992_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187992_s0.sdf