CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188015_s0 (102375)

Formula C₂₈H₅₈NO₆P

MW 535.74

InChIKey OYMWPFGOIJUGDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 29

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.25

logP 7.369

PSA 95.03

MR 152.853

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.24281

PM7_Total_Energy_ev -6358.31409

PM7_Electronic_Energy_ev -68440.47099

PM7_Dipole_Debye 16.54995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 573.24

PM7_COSMO_Volue_cubic_ang 753.21

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.6160041523678794

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-icos-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=COCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C28H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2,3)4/h22,24,28,30H,5-21,23,25-27H2,1-4H3

InChI_3D 1S/C28H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2,3)4/h22,24,28,30H,5-21,23,25-27H2,1-4H3/p+1/b24-22-/t28-/m1/s1

AuxInfo 1/0/N:3,4,5,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,1,24,2,25,26,27,28,29,32,30,31,33,34,35,36/E:(2,3,4)(31,32)/CRV:29+1,31-1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s4s5s6s24;;;s28;s2s26;s25;s27;s30d31s34s35;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s27;s28;s32;/rC:;-.5,-.866,0;-9,15.5885,0;-9.4282,1.4019,0;-8.0622,1.7679,0;-9.0622,.0359,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-7.6962,.4019,0;-6.8301,-.0981,0;-2,-1.7321,0;-3.366,-2.0981,0;-2.5,-2.5981,0;-8.5622,.9019,0;-4.5981,-.2321,0;-5.5981,-1.9641,0;-1.634,-3.0981,0;-1.5,-.866,0;-5.9641,-.5981,0;-4.2321,-1.5981,0;-5.0981,-1.0981,0;.5,0,0;-.25,-1.299,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-9.6782,.9689,0;-9.1782,1.8349,0;-9.8612,1.6519,0;-8.4952,2.0179,0;-7.6292,1.5179,0;-7.8122,2.201,0;-8.6292,-.2141,0;-9.4952,.2859,0;-9.3122,-.3971,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-7.4462,.8349,0;-7.9462,-.0311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-2.75,-3.0311,0;-1.634,-3.5981,0;

Duplicates ChEBI188015_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.sdf

Formula	C₂₈H₅₈NO₆P
MW	535.74
InChIKey	OYMWPFGOIJUGDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	29
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.25
logP	7.369
PSA	95.03
MR	152.853
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.24281
PM7_Total_Energy_ev	-6358.31409
PM7_Electronic_Energy_ev	-68440.47099
PM7_Dipole_Debye	16.54995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	573.24
PM7_COSMO_Volue_cubic_ang	753.21
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.6160041523678794
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-icos-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=COCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC/C=COC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C28H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2,3)4/h22,24,28,30H,5-21,23,25-27H2,1-4H3
InChI_3D	1S/C28H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2,3)4/h22,24,28,30H,5-21,23,25-27H2,1-4H3/p+1/b24-22-/t28-/m1/s1
AuxInfo	1/0/N:3,4,5,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,1,24,2,25,26,27,28,29,32,30,31,33,34,35,36/E:(2,3,4)(31,32)/CRV:29+1,31-1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s4s5s6s24;;;s28;s2s26;s25;s27;s30d31s34s35;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s27;s28;s32;/rC:;-.5,-.866,0;-9,15.5885,0;-9.4282,1.4019,0;-8.0622,1.7679,0;-9.0622,.0359,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-7.6962,.4019,0;-6.8301,-.0981,0;-2,-1.7321,0;-3.366,-2.0981,0;-2.5,-2.5981,0;-8.5622,.9019,0;-4.5981,-.2321,0;-5.5981,-1.9641,0;-1.634,-3.0981,0;-1.5,-.866,0;-5.9641,-.5981,0;-4.2321,-1.5981,0;-5.0981,-1.0981,0;.5,0,0;-.25,-1.299,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-9.6782,.9689,0;-9.1782,1.8349,0;-9.8612,1.6519,0;-8.4952,2.0179,0;-7.6292,1.5179,0;-7.8122,2.201,0;-8.6292,-.2141,0;-9.4952,.2859,0;-9.3122,-.3971,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-7.4462,.8349,0;-7.9462,-.0311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-2.75,-3.0311,0;-1.634,-3.5981,0;
Duplicates	ChEBI188015_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188015_s0.sdf