CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185793_s0_p0 (100384)

Formula C₂₆H₄₈NO₁₂P

MW 597.64

InChIKey NVHKBSKYGPFWOE-IOFFRQLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.03

logP 5.0333

PSA 218.79

MR 147.912

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -669.8005

PM7_Total_Energy_ev -7752.89068

PM7_Electronic_Energy_ev -80901.37885

PM7_Dipole_Debye 4.75747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 560.68

PM7_COSMO_Volue_cubic_ang 758.43

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 3.081340731070496

OPENEYE_Name 4-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h28,32,34H

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)/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:5,9,11,13,15,17,19,21,20,18,16,14,12,10,7,6,8,23,24,22,26,25,1,2,3,4,27,33,28,29,30,34,31,35,32,36,39,38,37,40/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-4.9641,1.134,0;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;-4.5981,-.2321,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-4.0981,.634,0;-3,-3.4641,0;-3.5981,1.5,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-4.9641,2.134,0;-6.4641,-1.4641,0;-.5,.866,0;-5.8301,.634,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-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;-5.0311,.0179,0;-4.1651,-.4821,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.6651,.384,0;-3.25,-3.8971,0;-3.8481,1.933,0;-3.0981,1.5,0;-.25,1.299,0;-6.2631,.884,0;-6.5981,-2.8301,0;

Duplicates ChEBI185793_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.sdf

Formula	C₂₆H₄₈NO₁₂P
MW	597.64
InChIKey	NVHKBSKYGPFWOE-IOFFRQLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.03
logP	5.0333
PSA	218.79
MR	147.912
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-669.8005
PM7_Total_Energy_ev	-7752.89068
PM7_Electronic_Energy_ev	-80901.37885
PM7_Dipole_Debye	4.75747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	560.68
PM7_COSMO_Volue_cubic_ang	758.43
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	3.081340731070496
OPENEYE_Name	4-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h28,32,34H
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)/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:5,9,11,13,15,17,19,21,20,18,16,14,12,10,7,6,8,23,24,22,26,25,1,2,3,4,27,33,28,29,30,34,31,35,32,36,39,38,37,40/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-4.9641,1.134,0;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;-4.5981,-.2321,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-4.0981,.634,0;-3,-3.4641,0;-3.5981,1.5,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-4.9641,2.134,0;-6.4641,-1.4641,0;-.5,.866,0;-5.8301,.634,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-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;-5.0311,.0179,0;-4.1651,-.4821,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.6651,.384,0;-3.25,-3.8971,0;-3.8481,1.933,0;-3.0981,1.5,0;-.25,1.299,0;-6.2631,.884,0;-6.5981,-2.8301,0;
Duplicates	ChEBI185793_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185793_s0_p0.sdf