CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191901_s0 (105621)

Formula C₂₅H₅₄NO₆P

MW 495.68

InChIKey HQRBTQCLRRUGMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 27

Unbranched_Chain 19

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 6.34

logP 6.0751

PSA 95.03

MR 138.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.12613

PM7_Total_Energy_ev -5936.15932

PM7_Electronic_Energy_ev -58872.58398

PM7_Dipole_Debye 14.66415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 547.54

PM7_COSMO_Volue_cubic_ang 671.16

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 2.5338777192502393

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

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

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

InChI 1/C25H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(27)24-32-33(28,29)31-22-20-26(2,3)4/h25,27H,5-24H2,1-4H3

InChI_3D 1S/C25H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(27)24-32-33(28,29)31-22-20-26(2,3)4/h25,27H,5-24H2,1-4H3/p+1/t25-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,29,27,28,30,31,32,33/E:(2,3,4)(28,29)/CRV:26+1,28-1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s19;s20;;;s23s24;s2s3s4s20;;;s25;s21s23;s22;s24;s27d28s31s32;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;s23;s24;s24;s25;s29;/rC:;-23,4,0;-22,3,0;-22,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-11,4,0;-21,4,0;-12,4,0;-20,4,0;-14,4,0;-16,4,0;-15,4,0;-22,4,0;-18,5,0;-18,3,0;-15,5,0;-13,4,0;-19,4,0;-17,4,0;-18,4,0;.5,0,0;0,-.5,0;-.5,0,0;-23,4.5,0;-23.5,4,0;-23,3.5,0;-22.5,3,0;-21.5,3,0;-22,2.5,0;-21.5,5,0;-22.5,5,0;-22,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-21,4.5,0;-21,3.5,0;-12,4.5,0;-12,3.5,0;-20,3.5,0;-20,4.5,0;-14,3.5,0;-14,4.5,0;-16,4.5,0;-16,3.5,0;-15,3.5,0;-14.567,5.25,0;

Duplicates ChEBI191901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.sdf

Formula	C₂₅H₅₄NO₆P
MW	495.68
InChIKey	HQRBTQCLRRUGMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	27
Unbranched_Chain	19
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	6.34
logP	6.0751
PSA	95.03
MR	138.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.12613
PM7_Total_Energy_ev	-5936.15932
PM7_Electronic_Energy_ev	-58872.58398
PM7_Dipole_Debye	14.66415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	547.54
PM7_COSMO_Volue_cubic_ang	671.16
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	2.5338777192502393
OPENEYE_Name	[(2~{R})-3-heptadecoxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C25H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(27)24-32-33(28,29)31-22-20-26(2,3)4/h25,27H,5-24H2,1-4H3
InChI_3D	1S/C25H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(27)24-32-33(28,29)31-22-20-26(2,3)4/h25,27H,5-24H2,1-4H3/p+1/t25-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,29,27,28,30,31,32,33/E:(2,3,4)(28,29)/CRV:26+1,28-1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s19;s20;;;s23s24;s2s3s4s20;;;s25;s21s23;s22;s24;s27d28s31s32;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;s23;s24;s24;s25;s29;/rC:;-23,4,0;-22,3,0;-22,5,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-11,4,0;-21,4,0;-12,4,0;-20,4,0;-14,4,0;-16,4,0;-15,4,0;-22,4,0;-18,5,0;-18,3,0;-15,5,0;-13,4,0;-19,4,0;-17,4,0;-18,4,0;.5,0,0;0,-.5,0;-.5,0,0;-23,4.5,0;-23.5,4,0;-23,3.5,0;-22.5,3,0;-21.5,3,0;-22,2.5,0;-21.5,5,0;-22.5,5,0;-22,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-21,4.5,0;-21,3.5,0;-12,4.5,0;-12,3.5,0;-20,3.5,0;-20,4.5,0;-14,3.5,0;-14,4.5,0;-16,4.5,0;-16,3.5,0;-15,3.5,0;-14.567,5.25,0;
Duplicates	ChEBI191901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191901_s0.sdf