CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187037_s0_p0 (101496)

Formula C₂₈H₅₂NO₁₁P

MW 609.69

InChIKey WILWBFQMVWPUNV-UKPSDQQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 5.4972

PSA 201.72

MR 156.442

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -605.54643

PM7_Total_Energy_ev -7756.17227

PM7_Electronic_Energy_ev -81235.36328

PM7_Dipole_Debye 6.36191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 596.44

PM7_COSMO_Volue_cubic_ang 790.12

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -5.354

PM7_Electronigativity_ev 5.354

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 3.0154971596886178

OPENEYE_Name (~{E},4~{R})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O

Canonical_SMILES NCCO[P@@](=O)(OC[C@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)COC(=O)CCCCCCCCCCCCCCC)O

InChI 1/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/f/h31,35H

InChI_3D 1S/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/b18-16+/t24-,25+/m0/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,30,34,31,32,33,36,37,39,40,38,41/E:(31,32)(35,36)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,34,30,31,32,36,33,37,39,40,38,41/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s3;s27;;s4s25;s5s28;s24;s26;d33s36s39s40;s1;s2;s6;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;s25;s26;s26;s27;s28;s29;s29;s34;s35;s36;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1961,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1555,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;-.25,2.1651,0;1.299,-1.4821,0;6.5981,-4.5622,0;

Duplicates ChEBI187037_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.sdf

Formula	C₂₈H₅₂NO₁₁P
MW	609.69
InChIKey	WILWBFQMVWPUNV-UKPSDQQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	5.4972
PSA	201.72
MR	156.442
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-605.54643
PM7_Total_Energy_ev	-7756.17227
PM7_Electronic_Energy_ev	-81235.36328
PM7_Dipole_Debye	6.36191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	596.44
PM7_COSMO_Volue_cubic_ang	790.12
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-5.354
PM7_Electronigativity_ev	5.354
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	3.0154971596886178
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O
Canonical_SMILES	NCCO[P@@](=O)(OC[C@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)COC(=O)CCCCCCCCCCCCCCC)O
InChI	1/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/f/h31,35H
InChI_3D	1S/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/b18-16+/t24-,25+/m0/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,30,34,31,32,33,36,37,39,40,38,41/E:(31,32)(35,36)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,34,30,31,32,36,33,37,39,40,38,41/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s3;s27;;s4s25;s5s28;s24;s26;d33s36s39s40;s1;s2;s6;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;s25;s26;s26;s27;s28;s29;s29;s34;s35;s36;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1961,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1555,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;-.25,2.1651,0;1.299,-1.4821,0;6.5981,-4.5622,0;
Duplicates	ChEBI187037_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p0.sdf