CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180370_s0 (96226)

Formula C₂₃H₅₀NO₆P

MW 467.62

InChIKey PPXKEQMZYFQYCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 25

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.2949

PSA 95.03

MR 129.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.33785

PM7_Total_Energy_ev -5636.29991

PM7_Electronic_Energy_ev -49167.89744

PM7_Dipole_Debye 15.59659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 558.68

PM7_COSMO_Volue_cubic_ang 629.11

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 2.502464138073584

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

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

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

InChI 1/C23H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24(2,3)4/h23,25H,5-22H2,1-4H3

InChI_3D 1S/C23H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24(2,3)4/h23,25H,5-22H2,1-4H3/p+1/t23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,25,26,28,29,30,31/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s18;;;s21s22;s2s3s4s18;;;s23;s19s21;s20;s22;s25d26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:;-3,-6,0;-4,-5,0;-2,-5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-3,7,0;-3,6,0;-3,-4,0;-3,5,0;-3,-3,0;-3,3,0;-3,1,0;-3,2,0;-3,-5,0;-2,-1,0;-4,-1,0;-2,2,0;-3,4,0;-3,-2,0;-3,0,0;-3,-1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,-6,0;-3.5,-6,0;-3,-6.5,0;-4,-5.5,0;-4,-4.5,0;-4.5,-5,0;-2,-4.5,0;-2,-5.5,0;-1.5,-5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3.5,8,0;-3,8.5,0;-3.5,7,0;-2.5,7,0;-3.5,6,0;-2.5,6,0;-2.5,-4,0;-3.5,-4,0;-2.5,5,0;-3.5,5,0;-3.5,-3,0;-2.5,-3,0;-3.5,3,0;-2.5,3,0;-2.5,1,0;-3.5,1,0;-3.5,2,0;-1.75,2.433,0;

Duplicates ChEBI180370_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.sdf

Formula	C₂₃H₅₀NO₆P
MW	467.62
InChIKey	PPXKEQMZYFQYCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	25
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.2949
PSA	95.03
MR	129.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.33785
PM7_Total_Energy_ev	-5636.29991
PM7_Electronic_Energy_ev	-49167.89744
PM7_Dipole_Debye	15.59659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	558.68
PM7_COSMO_Volue_cubic_ang	629.11
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	2.502464138073584
OPENEYE_Name	[(2~{R})-2-hydroxy-3-pentadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C23H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24(2,3)4/h23,25H,5-22H2,1-4H3
InChI_3D	1S/C23H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24(2,3)4/h23,25H,5-22H2,1-4H3/p+1/t23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,25,26,28,29,30,31/E:(2,3,4)(26,27)/CRV:24+1,26-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s17;s18;;;s21s22;s2s3s4s18;;;s23;s19s21;s20;s22;s25d26s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:;-3,-6,0;-4,-5,0;-2,-5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-3,7,0;-3,6,0;-3,-4,0;-3,5,0;-3,-3,0;-3,3,0;-3,1,0;-3,2,0;-3,-5,0;-2,-1,0;-4,-1,0;-2,2,0;-3,4,0;-3,-2,0;-3,0,0;-3,-1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,-6,0;-3.5,-6,0;-3,-6.5,0;-4,-5.5,0;-4,-4.5,0;-4.5,-5,0;-2,-4.5,0;-2,-5.5,0;-1.5,-5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3.5,8,0;-3,8.5,0;-3.5,7,0;-2.5,7,0;-3.5,6,0;-2.5,6,0;-2.5,-4,0;-3.5,-4,0;-2.5,5,0;-3.5,5,0;-3.5,-3,0;-2.5,-3,0;-3.5,3,0;-2.5,3,0;-2.5,1,0;-3.5,1,0;-3.5,2,0;-1.75,2.433,0;
Duplicates	ChEBI180370_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180370_s0.sdf