CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191130_s0 (104992)

Formula C₂₈H₅₆NO₇P

MW 549.73

InChIKey QBLLCUIJMABRFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 27

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 6.7488

PSA 101.1

MR 156.829

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.59864

PM7_Total_Energy_ev -6627.40988

PM7_Electronic_Energy_ev -62682.23722

PM7_Dipole_Debye 18.19816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.095

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 648.96

PM7_COSMO_Volue_cubic_ang 730.64

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.095

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 2.5792092358401724

OPENEYE_Name [(2~{R})-2-acetoxy-3-hexadecoxy-propyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate

SMILES C(=O)(C)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+]1(CCCC1)C

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+]1(C)CCCC1)O

InChI 1/C28H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3)20-17-18-21-29/h28H,4-26H2,1-3H3

InChI_3D 1S/C28H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3)20-17-18-21-29/h28H,4-26H2,1-3H3/p+1/t28-/m1/s1

AuxInfo 1/0/N:7,6,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,22,4,5,23,24,25,26,27,1,28,29,31,30,32,34,35,36,33,37/E:(17,18)(20,21)(31,32)/CRV:29+1,31-1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;;s22;s23;;;s26s27;s4s5s8s23;;d1;;s1s28;s24s26;s25;s27;s30d32s35s36;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;s27;s27;s28;/rC:5.1447,8.9534,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.401,9.6219,0;17.7139,20.6939,0;-.673,2.8406,0;17.0454,19.9501,0;16.377,19.2064,0;15.7085,18.4627,0;15.04,17.7189,0;14.3716,16.9752,0;13.7031,16.2315,0;13.0346,15.4877,0;12.3661,14.744,0;11.6977,14.0002,0;11.0292,13.2565,0;10.3607,12.5128,0;9.6923,11.769,0;9.0238,11.0253,0;8.3553,10.2815,0;1.6706,2.8441,0;7.6868,9.5378,0;2.3391,3.5879,0;6.3499,8.0503,0;5.013,6.5628,0;5.6814,7.3066,0;.5008,1.5426,0;2.9323,5.7438,0;6.0955,9.2632,0;4.4198,4.4069,0;4.9377,7.9751,0;7.0184,8.7941,0;3.0076,4.3316,0;4.3445,5.8191,0;3.676,5.0754,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.7352,9.9937,0;4.0668,9.25,0;4.0291,9.9561,0;18.0858,20.3596,0;17.342,21.0281,0;18.0481,21.0658,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;16.6736,20.2844,0;17.4173,19.6159,0;16.0051,19.5406,0;16.7488,18.8722,0;15.3366,18.7969,0;16.0804,18.1284,0;14.6682,18.0532,0;15.4119,17.3847,0;13.9997,17.3094,0;14.7434,16.641,0;13.3312,16.5657,0;14.075,15.8972,0;12.6627,15.8219,0;13.4065,15.1535,0;11.9943,15.0782,0;12.738,14.4097,0;11.3258,14.3345,0;12.0695,13.666,0;10.6573,13.5907,0;11.4011,12.9223,0;9.9889,12.847,0;10.7326,12.1785,0;9.3204,12.1033,0;10.0641,11.4348,0;8.6519,11.3595,0;9.3957,10.691,0;7.9834,10.6158,0;8.7272,9.9473,0;2.0425,2.5099,0;1.2988,3.1784,0;7.315,9.872,0;8.0587,9.2036,0;2.711,3.2536,0;1.9672,3.9221,0;6.7218,7.7161,0;5.978,8.3846,0;4.6411,6.8971,0;5.3848,6.2286,0;6.0533,6.9723,0;

Duplicates ChEBI191130_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.sdf

Formula	C₂₈H₅₆NO₇P
MW	549.73
InChIKey	QBLLCUIJMABRFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	27
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	6.7488
PSA	101.1
MR	156.829
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.59864
PM7_Total_Energy_ev	-6627.40988
PM7_Electronic_Energy_ev	-62682.23722
PM7_Dipole_Debye	18.19816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.095
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	648.96
PM7_COSMO_Volue_cubic_ang	730.64
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.095
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	2.5792092358401724
OPENEYE_Name	[(2~{R})-2-acetoxy-3-hexadecoxy-propyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
SMILES	C(=O)(C)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+]1(CCCC1)C
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+]1(C)CCCC1)O
InChI	1/C28H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3)20-17-18-21-29/h28H,4-26H2,1-3H3
InChI_3D	1S/C28H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3)20-17-18-21-29/h28H,4-26H2,1-3H3/p+1/t28-/m1/s1
AuxInfo	1/0/N:7,6,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,22,4,5,23,24,25,26,27,1,28,29,31,30,32,34,35,36,33,37/E:(17,18)(20,21)(31,32)/CRV:29+1,31-1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;;s22;s23;;;s26s27;s4s5s8s23;;d1;;s1s28;s24s26;s25;s27;s30d32s35s36;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;s27;s27;s28;/rC:5.1447,8.9534,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.401,9.6219,0;17.7139,20.6939,0;-.673,2.8406,0;17.0454,19.9501,0;16.377,19.2064,0;15.7085,18.4627,0;15.04,17.7189,0;14.3716,16.9752,0;13.7031,16.2315,0;13.0346,15.4877,0;12.3661,14.744,0;11.6977,14.0002,0;11.0292,13.2565,0;10.3607,12.5128,0;9.6923,11.769,0;9.0238,11.0253,0;8.3553,10.2815,0;1.6706,2.8441,0;7.6868,9.5378,0;2.3391,3.5879,0;6.3499,8.0503,0;5.013,6.5628,0;5.6814,7.3066,0;.5008,1.5426,0;2.9323,5.7438,0;6.0955,9.2632,0;4.4198,4.4069,0;4.9377,7.9751,0;7.0184,8.7941,0;3.0076,4.3316,0;4.3445,5.8191,0;3.676,5.0754,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.7352,9.9937,0;4.0668,9.25,0;4.0291,9.9561,0;18.0858,20.3596,0;17.342,21.0281,0;18.0481,21.0658,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;16.6736,20.2844,0;17.4173,19.6159,0;16.0051,19.5406,0;16.7488,18.8722,0;15.3366,18.7969,0;16.0804,18.1284,0;14.6682,18.0532,0;15.4119,17.3847,0;13.9997,17.3094,0;14.7434,16.641,0;13.3312,16.5657,0;14.075,15.8972,0;12.6627,15.8219,0;13.4065,15.1535,0;11.9943,15.0782,0;12.738,14.4097,0;11.3258,14.3345,0;12.0695,13.666,0;10.6573,13.5907,0;11.4011,12.9223,0;9.9889,12.847,0;10.7326,12.1785,0;9.3204,12.1033,0;10.0641,11.4348,0;8.6519,11.3595,0;9.3957,10.691,0;7.9834,10.6158,0;8.7272,9.9473,0;2.0425,2.5099,0;1.2988,3.1784,0;7.315,9.872,0;8.0587,9.2036,0;2.711,3.2536,0;1.9672,3.9221,0;6.7218,7.7161,0;5.978,8.3846,0;4.6411,6.8971,0;5.3848,6.2286,0;6.0533,6.9723,0;
Duplicates	ChEBI191130_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191130_s0.sdf