CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185793_s0_p7 (100385)

Formula C₂₆H₄₆NO₁₂P

MW 595.62

InChIKey NVHKBSKYGPFWOE-ZQFPWFRXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 89

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.78

logP 3.6162

PSA 220.41

MR 149.17

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -715.16022

PM7_Total_Energy_ev -7728.02975

PM7_Electronic_Energy_ev -79867.12854

PM7_Dipole_Debye 7.23022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.419

PM7_LUMO_Energy_ev 4.633

PM7_COSMO_Area_square_ang 564.97

PM7_COSMO_Volue_cubic_ang 751.17

PM7_Electron_Affinity_ev -4.633

PM7_Ionization_Energy_ev 3.419

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev 0.607

PM7_Electronigativity_ev -0.607

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 0.04575869349230005

OPENEYE_Name 4-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoate

SMILES C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/p-2/fC26H46NO12P/h27H/q-2

InChI_3D 1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/p+1/t21-,22+/m1/s1

AuxInfo 1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,7,6,8,23,24,22,26,25,1,2,3,4,27,28,33,29,30,31,34,32,35,36,39,38,37,40/E:(28,29)(32,33)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s1;s4;;s2s23;s3s26;s22;s24;d32s35s38s39;s5;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;s26;s27;s27;s27;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-7.6962,.4019,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-8.1962,-.4641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.6962,.4019,0;-5.0981,-1.0981,0;-.5,.866,0;-8.1962,1.2679,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-8.4462,-.8971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;

Duplicates ChEBI185793_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.sdf

Formula	C₂₆H₄₆NO₁₂P
MW	595.62
InChIKey	NVHKBSKYGPFWOE-ZQFPWFRXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	89
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.78
logP	3.6162
PSA	220.41
MR	149.17
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-715.16022
PM7_Total_Energy_ev	-7728.02975
PM7_Electronic_Energy_ev	-79867.12854
PM7_Dipole_Debye	7.23022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.419
PM7_LUMO_Energy_ev	4.633
PM7_COSMO_Area_square_ang	564.97
PM7_COSMO_Volue_cubic_ang	751.17
PM7_Electron_Affinity_ev	-4.633
PM7_Ionization_Energy_ev	3.419
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	0.607
PM7_Electronigativity_ev	-0.607
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	0.04575869349230005
OPENEYE_Name	4-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/p-2/fC26H46NO12P/h27H/q-2
InChI_3D	1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/p+1/t21-,22+/m1/s1
AuxInfo	1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,7,6,8,23,24,22,26,25,1,2,3,4,27,28,33,29,30,31,34,32,35,36,39,38,37,40/E:(28,29)(32,33)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s1;s4;;s2s23;s3s26;s22;s24;d32s35s38s39;s5;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;s26;s27;s27;s27;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-7.6962,.4019,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-8.1962,-.4641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.6962,.4019,0;-5.0981,-1.0981,0;-.5,.866,0;-8.1962,1.2679,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-8.4462,-.8971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;
Duplicates	ChEBI185793_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p7.sdf