CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183136_s0 (97988)

Formula C₁₅H₃₂NO₇P

MW 369.39

InChIKey RGIOGDXWJBHLCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 6

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 0

XLogP3 0

XLogP 0.83

logP 1.7007

PSA 112.1

MR 91.0355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.7107

PM7_Total_Energy_ev -4705.37685

PM7_Electronic_Energy_ev -37495.05689

PM7_Dipole_Debye 17.19274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 384.71

PM7_COSMO_Volue_cubic_ang 459.65

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 2.7624143600986573

OPENEYE_Name [(2~{R})-3-heptanoyloxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C15H32NO7P/c1-5-6-7-8-9-15(18)21-12-14(17)13-23-24(19,20)22-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3

InChI_3D 1S/C15H32NO7P/c1-5-6-7-8-9-15(18)21-12-14(17)13-23-24(19,20)22-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/p+1/t14-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,10,8,6,11,12,13,14,15,1,16,20,18,17,19,21,22,23,24/E:(2,3,4)(19,20)/CRV:16+1,19-1/rA:56cCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8s9;;s11;;;s13s14;s3s4s5s11;;d1;;s15;s1s13;s12;s14;s17d19s22s23;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;/rC:;-3,-5.1962,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI183136_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.sdf

Formula	C₁₅H₃₂NO₇P
MW	369.39
InChIKey	RGIOGDXWJBHLCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	6
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	0
XLogP3	0
XLogP	0.83
logP	1.7007
PSA	112.1
MR	91.0355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.7107
PM7_Total_Energy_ev	-4705.37685
PM7_Electronic_Energy_ev	-37495.05689
PM7_Dipole_Debye	17.19274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	384.71
PM7_COSMO_Volue_cubic_ang	459.65
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	2.7624143600986573
OPENEYE_Name	[(2~{R})-3-heptanoyloxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C15H32NO7P/c1-5-6-7-8-9-15(18)21-12-14(17)13-23-24(19,20)22-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3
InChI_3D	1S/C15H32NO7P/c1-5-6-7-8-9-15(18)21-12-14(17)13-23-24(19,20)22-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/p+1/t14-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,10,8,6,11,12,13,14,15,1,16,20,18,17,19,21,22,23,24/E:(2,3,4)(19,20)/CRV:16+1,19-1/rA:56cCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8s9;;s11;;;s13s14;s3s4s5s11;;d1;;s15;s1s13;s12;s14;s17d19s22s23;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;/rC:;-3,-5.1962,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI183136_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183136_s0.sdf