CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185470_s0_p0 (100098)

Formula C₂₆H₄₈NO₁₁P

MW 581.64

InChIKey IMHWZIBEXZSLHP-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.69

logP 5.1476

PSA 198.56

MR 146.341

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.82014

PM7_Total_Energy_ev -7456.84325

PM7_Electronic_Energy_ev -74820.40335

PM7_Dipole_Debye 2.81367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 581.78

PM7_COSMO_Volue_cubic_ang 746.03

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 3.0527213063439067

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/t22-,23+/m1/s1

AuxInfo 1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,31,33,32,34,35,38,37,36,39/E:(31,32)(33,34)/F:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,33,31,34,32,35,38,37,36,39/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s4;;s2s23;s3s26;s22;s24;d32s34s37s38;s1;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;/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;-5.8301,.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;-.25,.433,0;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;-6.2631,.884,0;-6.5981,-2.8301,0;

Duplicates ChEBI185470_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.sdf

Formula	C₂₆H₄₈NO₁₁P
MW	581.64
InChIKey	IMHWZIBEXZSLHP-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.69
logP	5.1476
PSA	198.56
MR	146.341
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.82014
PM7_Total_Energy_ev	-7456.84325
PM7_Electronic_Energy_ev	-74820.40335
PM7_Dipole_Debye	2.81367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	581.78
PM7_COSMO_Volue_cubic_ang	746.03
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	3.0527213063439067
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/t22-,23+/m1/s1
AuxInfo	1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,31,33,32,34,35,38,37,36,39/E:(31,32)(33,34)/F:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,33,31,34,32,35,38,37,36,39/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s4;;s2s23;s3s26;s22;s24;d32s34s37s38;s1;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;/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;-5.8301,.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;-.25,.433,0;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;-6.2631,.884,0;-6.5981,-2.8301,0;
Duplicates	ChEBI185470_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p0.sdf