CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184134_s0 (98856)

Formula C₂₈H₅₆NO₇P

MW 549.73

InChIKey GJTDRNFWIDPARY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 29

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.548

PSA 112.1

MR 153.053

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.12015

PM7_Total_Energy_ev -6626.91745

PM7_Electronic_Energy_ev -70762.6608

PM7_Dipole_Debye 20.5694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 594.47

PM7_COSMO_Volue_cubic_ang 770.35

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 3.2112471709350805

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-icos-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3

InChI_3D 1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3/p+1/b15-14-/t27-/m1/s1

AuxInfo 1/0/N:4,5,6,7,11,15,19,22,23,21,17,13,9,2,1,8,12,16,20,18,14,10,24,25,26,27,28,3,29,33,31,30,32,34,35,36,37/E:(2,3,4)(32,33)/CRV:29+1,32-1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21s22;;s24;;;s26s27;s5s6s7s24;;d3;;s28;s3s26;s25;s27;s30d32s35s36;s1;s2;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;s27;s28;s33;/rC:;-.5,-.866,0;-4,6.9282,0;4.5,-9.5263,0;-10,15.5885,0;-8.634,15.2224,0;-10.366,14.2224,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-8.366,10.7583,0;-3.5,7.7942,0;-6.634,11.7583,0;-6.866,8.1603,0;-5,6.9282,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-8.884,15.6554,0;-8.384,14.7894,0;-8.201,15.4724,0;-10.116,13.7894,0;-10.616,14.6554,0;-10.799,13.9724,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;

Duplicates ChEBI184134_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.sdf

Formula	C₂₈H₅₆NO₇P
MW	549.73
InChIKey	GJTDRNFWIDPARY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	29
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.548
PSA	112.1
MR	153.053
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.12015
PM7_Total_Energy_ev	-6626.91745
PM7_Electronic_Energy_ev	-70762.6608
PM7_Dipole_Debye	20.5694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	594.47
PM7_COSMO_Volue_cubic_ang	770.35
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	3.2112471709350805
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-icos-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3
InChI_3D	1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3/p+1/b15-14-/t27-/m1/s1
AuxInfo	1/0/N:4,5,6,7,11,15,19,22,23,21,17,13,9,2,1,8,12,16,20,18,14,10,24,25,26,27,28,3,29,33,31,30,32,34,35,36,37/E:(2,3,4)(32,33)/CRV:29+1,32-1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21s22;;s24;;;s26s27;s5s6s7s24;;d3;;s28;s3s26;s25;s27;s30d32s35s36;s1;s2;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;s27;s28;s33;/rC:;-.5,-.866,0;-4,6.9282,0;4.5,-9.5263,0;-10,15.5885,0;-8.634,15.2224,0;-10.366,14.2224,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-8.366,10.7583,0;-3.5,7.7942,0;-6.634,11.7583,0;-6.866,8.1603,0;-5,6.9282,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-8.884,15.6554,0;-8.384,14.7894,0;-8.201,15.4724,0;-10.116,13.7894,0;-10.616,14.6554,0;-10.799,13.9724,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.866,7.6603,0;
Duplicates	ChEBI184134_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184134_s0.sdf