CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178529_s0 (94660)

Formula C₁₉H₄₀NO₇P

MW 425.5

InChIKey OZRAIUXQMKVTIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 10

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 2.8

logP 3.2611

PSA 112.1

MR 110.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.32746

PM7_Total_Energy_ev -5305.18295

PM7_Electronic_Energy_ev -48789.79926

PM7_Dipole_Debye 16.69422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 422.97

PM7_COSMO_Volue_cubic_ang 564.23

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 2.7607292795232934

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

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

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

InChI 1/C19H40NO7P/c1-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20(2,3)4/h18,21H,5-17H2,1-4H3

InChI_3D 1S/C19H40NO7P/c1-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20(2,3)4/h18,21H,5-17H2,1-4H3/p+1/t18-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,14,12,10,8,6,15,16,17,18,19,1,20,24,22,21,23,25,26,27,28/E:(2,3,4)(23,24)/CRV:20+1,23-1/rA:68cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12s13;;s15;;;s17s18;s3s4s5s15;;d1;;s19;s1s17;s16;s18;s21d23s26s27;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;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;-5,-8.6603,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-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;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-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 ChEBI178529_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.sdf

Formula	C₁₉H₄₀NO₇P
MW	425.5
InChIKey	OZRAIUXQMKVTIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	10
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	2.8
logP	3.2611
PSA	112.1
MR	110.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.32746
PM7_Total_Energy_ev	-5305.18295
PM7_Electronic_Energy_ev	-48789.79926
PM7_Dipole_Debye	16.69422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	422.97
PM7_COSMO_Volue_cubic_ang	564.23
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	2.7607292795232934
OPENEYE_Name	[(2~{R})-2-hydroxy-3-undecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C19H40NO7P/c1-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20(2,3)4/h18,21H,5-17H2,1-4H3
InChI_3D	1S/C19H40NO7P/c1-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20(2,3)4/h18,21H,5-17H2,1-4H3/p+1/t18-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,14,12,10,8,6,15,16,17,18,19,1,20,24,22,21,23,25,26,27,28/E:(2,3,4)(23,24)/CRV:20+1,23-1/rA:68cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12s13;;s15;;;s17s18;s3s4s5s15;;d1;;s19;s1s17;s16;s18;s21d23s26s27;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;s15;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;-5,-8.6603,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-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;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-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	ChEBI178529_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178529_s0.sdf