CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185080_s0_p7 (99745)

Formula C₂₁H₄₆NO₇P

MW 455.57

InChIKey VVIJTQGRSFRVAZ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 24

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 3.69

logP 3.3114

PSA 131.9

MR 122.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.09783

PM7_Total_Energy_ev -5631.70711

PM7_Electronic_Energy_ev -55246.19319

PM7_Dipole_Debye 7.7586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 437.72

PM7_COSMO_Volue_cubic_ang 610.95

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 2.075439604221636

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propyl] phosphate

SMILES CC(C)CCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC

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

InChI 1/C21H46NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h19-21,23H,4-18,22H2,1-3H3,(H,24,25)/f/h22H

InChI_3D 1S/C21H46NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h19-21,23H,4-18,22H2,1-3H3,(H,24,25)/p+1/t20-,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,21,20,22,24,23,25,26,27,28,29,30/E:(1,2)(24,25)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;;s14;;;;s1s2s12;s13s16;s17s18;s14;;s21;;s3s20;s16s17;s15;s18;d23s25s28s29;s1;s1;s1;s2;s2;s2;s3;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;s20;s21;s22;s22;s24;s22;/rC:;-1,1,0;11,3,0;5,1,0;6,1,0;4,1,0;7,1,0;3,1,0;8,1,0;2,1,0;9,1,0;1,1,0;10,1,0;21,1,0;20,1,0;12,1,0;14,1,0;16,1,0;0,1,0;11,1,0;15,1,0;22,1,0;18,0,0;15,0,0;18,2,0;11,2,0;13,1,0;19,1,0;17,1,0;18,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;10.5,3,0;11.5,3,0;11,3.5,0;5,.5,0;5,1.5,0;6,1.5,0;6,.5,0;4,.5,0;4,1.5,0;7,1.5,0;7,.5,0;3,.5,0;3,1.5,0;8,1.5,0;8,.5,0;2,.5,0;2,1.5,0;9,1.5,0;9,.5,0;1,.5,0;1,1.5,0;10,1.5,0;10,.5,0;21,.5,0;21,1.5,0;20,1.5,0;20,.5,0;12,1.5,0;12,.5,0;14,1.5,0;14,.5,0;16,.5,0;16,1.5,0;0,1.5,0;11,.5,0;15,1.5,0;22,.5,0;22,1.5,0;14.567,-.25,0;22.5,1,0;

Duplicates ChEBI185080_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.sdf

Formula	C₂₁H₄₆NO₇P
MW	455.57
InChIKey	VVIJTQGRSFRVAZ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	24
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	3.69
logP	3.3114
PSA	131.9
MR	122.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.09783
PM7_Total_Energy_ev	-5631.70711
PM7_Electronic_Energy_ev	-55246.19319
PM7_Dipole_Debye	7.7586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	437.72
PM7_COSMO_Volue_cubic_ang	610.95
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	2.075439604221636
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propyl] phosphate
SMILES	CC(C)CCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)CCCCCCCCCCC(C)C
InChI	1/C21H46NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h19-21,23H,4-18,22H2,1-3H3,(H,24,25)/f/h22H
InChI_3D	1S/C21H46NO7P/c1-19(2)12-10-8-6-4-5-7-9-11-13-21(26-3)18-27-16-20(23)17-29-30(24,25)28-15-14-22/h19-21,23H,4-18,22H2,1-3H3,(H,24,25)/p+1/t20-,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,19,21,20,22,24,23,25,26,27,28,29,30/E:(1,2)(24,25)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;;s14;;;;s1s2s12;s13s16;s17s18;s14;;s21;;s3s20;s16s17;s15;s18;d23s25s28s29;s1;s1;s1;s2;s2;s2;s3;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;s20;s21;s22;s22;s24;s22;/rC:;-1,1,0;11,3,0;5,1,0;6,1,0;4,1,0;7,1,0;3,1,0;8,1,0;2,1,0;9,1,0;1,1,0;10,1,0;21,1,0;20,1,0;12,1,0;14,1,0;16,1,0;0,1,0;11,1,0;15,1,0;22,1,0;18,0,0;15,0,0;18,2,0;11,2,0;13,1,0;19,1,0;17,1,0;18,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;10.5,3,0;11.5,3,0;11,3.5,0;5,.5,0;5,1.5,0;6,1.5,0;6,.5,0;4,.5,0;4,1.5,0;7,1.5,0;7,.5,0;3,.5,0;3,1.5,0;8,1.5,0;8,.5,0;2,.5,0;2,1.5,0;9,1.5,0;9,.5,0;1,.5,0;1,1.5,0;10,1.5,0;10,.5,0;21,.5,0;21,1.5,0;20,1.5,0;20,.5,0;12,1.5,0;12,.5,0;14,1.5,0;14,.5,0;16,.5,0;16,1.5,0;0,1.5,0;11,.5,0;15,1.5,0;22,.5,0;22,1.5,0;14.567,-.25,0;22.5,1,0;
Duplicates	ChEBI185080_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185080_s0_p7.sdf