CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187222_s0_p0 (101664)

Formula C₃₀H₅₄NO₁₂P

MW 651.73

InChIKey YGJICKUNAISIDS-GEMOIWNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.47

logP 5.4548

PSA 218.79

MR 166.256

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -644.7574

PM7_Total_Energy_ev -8324.15059

PM7_Electronic_Energy_ev -88938.16403

PM7_Dipole_Debye 5.25133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 639.67

PM7_COSMO_Volue_cubic_ang 848.46

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 3.073934307530279

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C30H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,25-27,33H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C30H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,25-27,33H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t25-,26-,27+/m1/s1

AuxInfo 1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,12,1,24,2,8,9,3,26,27,25,28,30,29,4,5,6,31,32,38,33,34,35,37,36,39,40,43,42,41,44/E:(36,37)(38,39)/F:7,10,13,15,17,19,21,23,22,20,18,16,14,11,12,1,24,2,8,9,3,26,27,25,28,30,29,4,5,6,31,32,38,33,34,37,35,39,36,40,43,42,41,44/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s12;;;;s2s24;s6s25;s26s27;s29;d3;d4;d5;d6;;s6;s28;;s4s26;s5s30;s25;s27;d36s39s42s43;s1;s2;s3;s7;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;s27;s28;s29;s30;s31;s31;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;5.4641,-1.4641,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;5.0981,-2.8301,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;4.0981,-1.0981,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.4641,-.4641,0;6.9641,-4.0622,0;6.3301,-1.9641,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;5.5311,-2.5801,0;4.6651,-3.0801,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;4.3481,-.6651,0;3.5981,-1.0981,0;6.7631,-1.7141,0;-1.299,-1.9821,0;7.0981,-5.4282,0;

Duplicates ChEBI187222_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.sdf

Formula	C₃₀H₅₄NO₁₂P
MW	651.73
InChIKey	YGJICKUNAISIDS-GEMOIWNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.47
logP	5.4548
PSA	218.79
MR	166.256
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-644.7574
PM7_Total_Energy_ev	-8324.15059
PM7_Electronic_Energy_ev	-88938.16403
PM7_Dipole_Debye	5.25133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	639.67
PM7_COSMO_Volue_cubic_ang	848.46
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	3.073934307530279
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C30H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,25-27,33H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C30H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,25-27,33H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t25-,26-,27+/m1/s1
AuxInfo	1/1/N:7,10,13,15,17,19,21,23,22,20,18,16,14,11,12,1,24,2,8,9,3,26,27,25,28,30,29,4,5,6,31,32,38,33,34,35,37,36,39,40,43,42,41,44/E:(36,37)(38,39)/F:7,10,13,15,17,19,21,23,22,20,18,16,14,11,12,1,24,2,8,9,3,26,27,25,28,30,29,4,5,6,31,32,38,33,34,37,35,39,36,40,43,42,41,44/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s12;;;;s2s24;s6s25;s26s27;s29;d3;d4;d5;d6;;s6;s28;;s4s26;s5s30;s25;s27;d36s39s42s43;s1;s2;s3;s7;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;s27;s28;s29;s30;s31;s31;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;5.4641,-1.4641,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;5.0981,-2.8301,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;4.0981,-1.0981,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.4641,-.4641,0;6.9641,-4.0622,0;6.3301,-1.9641,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;5.5311,-2.5801,0;4.6651,-3.0801,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;4.3481,-.6651,0;3.5981,-1.0981,0;6.7631,-1.7141,0;-1.299,-1.9821,0;7.0981,-5.4282,0;
Duplicates	ChEBI187222_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187222_s0_p0.sdf