CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193253_s0_p7 (106620)

Formula C₂₇H₅₈NO₇P

MW 539.73

InChIKey YTTBHCUFMOPGGV-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 31

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 5.7961

PSA 131.9

MR 151.195

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.75696

PM7_Total_Energy_ev -6531.30156

PM7_Electronic_Energy_ev -65235.72292

PM7_Dipole_Debye 9.12306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 597.74

PM7_COSMO_Volue_cubic_ang 714.86

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.32352806122449

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyhenicosoxy]propyl] phosphate

SMILES CCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC

InChI 1/C27H58NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32-2)25-33-23-26(29)24-35-36(30,31)34-22-21-28/h26-27,29H,3-25,28H2,1-2H3,(H,30,31)/f/h28H

InChI_3D 1S/C27H58NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32-2)25-33-23-26(29)24-35-36(30,31)34-22-21-28/h26-27,29H,3-25,28H2,1-2H3,(H,30,31)/p+1/t26-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,23,27,26,28,30,29,31,32,33,34,35,36/E:(30,31)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s21;;;;s20s23;s24s25;s21;;s27;;s2s26;s23s24;s22;s25;d29s31s34s35;s1;s1;s1;s2;s2;s2;s3;s3;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;s25;s26;s27;s28;s28;s30;s28;/rC:;11,6,0;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;4,8,0;5,8,0;6,8,0;7,8,0;8,8,0;9,8,0;10,8,0;21,8,0;20,8,0;12,8,0;14,8,0;16,8,0;11,8,0;15,8,0;22,8,0;18,7,0;15,7,0;18,9,0;11,7,0;13,8,0;19,8,0;17,8,0;18,8,0;.5,0,0;0,-.5,0;-.5,0,0;10.5,6,0;11.5,6,0;11,5.5,0;-.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;3,7.5,0;3,8.5,0;4,7.5,0;4,8.5,0;5,7.5,0;5,8.5,0;6,7.5,0;6,8.5,0;7,7.5,0;7,8.5,0;8,7.5,0;8,8.5,0;9,7.5,0;9,8.5,0;10,7.5,0;10,8.5,0;21,7.5,0;21,8.5,0;20,8.5,0;20,7.5,0;12,7.5,0;12,8.5,0;14,8.5,0;14,7.5,0;16,7.5,0;16,8.5,0;11,8.5,0;15,8.5,0;22,7.5,0;22,8.5,0;14.567,6.75,0;22.5,8,0;

Duplicates ChEBI193253_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.sdf

Formula	C₂₇H₅₈NO₇P
MW	539.73
InChIKey	YTTBHCUFMOPGGV-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	31
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	5.7961
PSA	131.9
MR	151.195
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.75696
PM7_Total_Energy_ev	-6531.30156
PM7_Electronic_Energy_ev	-65235.72292
PM7_Dipole_Debye	9.12306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	597.74
PM7_COSMO_Volue_cubic_ang	714.86
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.32352806122449
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyhenicosoxy]propyl] phosphate
SMILES	CCCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C27H58NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32-2)25-33-23-26(29)24-35-36(30,31)34-22-21-28/h26-27,29H,3-25,28H2,1-2H3,(H,30,31)/f/h28H
InChI_3D	1S/C27H58NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32-2)25-33-23-26(29)24-35-36(30,31)34-22-21-28/h26-27,29H,3-25,28H2,1-2H3,(H,30,31)/p+1/t26-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,23,27,26,28,30,29,31,32,33,34,35,36/E:(30,31)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s21;;;;s20s23;s24s25;s21;;s27;;s2s26;s23s24;s22;s25;d29s31s34s35;s1;s1;s1;s2;s2;s2;s3;s3;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;s25;s26;s27;s28;s28;s30;s28;/rC:;11,6,0;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;4,8,0;5,8,0;6,8,0;7,8,0;8,8,0;9,8,0;10,8,0;21,8,0;20,8,0;12,8,0;14,8,0;16,8,0;11,8,0;15,8,0;22,8,0;18,7,0;15,7,0;18,9,0;11,7,0;13,8,0;19,8,0;17,8,0;18,8,0;.5,0,0;0,-.5,0;-.5,0,0;10.5,6,0;11.5,6,0;11,5.5,0;-.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;3,7.5,0;3,8.5,0;4,7.5,0;4,8.5,0;5,7.5,0;5,8.5,0;6,7.5,0;6,8.5,0;7,7.5,0;7,8.5,0;8,7.5,0;8,8.5,0;9,7.5,0;9,8.5,0;10,7.5,0;10,8.5,0;21,7.5,0;21,8.5,0;20,8.5,0;20,7.5,0;12,7.5,0;12,8.5,0;14,8.5,0;14,7.5,0;16,7.5,0;16,8.5,0;11,8.5,0;15,8.5,0;22,7.5,0;22,8.5,0;14.567,6.75,0;22.5,8,0;
Duplicates	ChEBI193253_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193253_s0_p7.sdf