CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184629_s0_p0 (99331)

Formula C₃₀H₅₂NO₁₂P

MW 649.71

InChIKey JPICCZKFIKMBKW-GEMOIWNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.48

logP 5.663

PSA 215.63

MR 165.295

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.71851

PM7_Total_Energy_ev -8296.54842

PM7_Electronic_Energy_ev -91698.96068

PM7_Dipole_Debye 4.40357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 588.54

PM7_COSMO_Volue_cubic_ang 824.37

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 3.943674320524836

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

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

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

InChI 1/C30H52NO12P/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/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C30H52NO12P/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/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t26-,27+/m1/s1

AuxInfo 1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,38,36,39,37,40,43,42,41,44/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s7;;s5s27;s6s30;s26;s28;d37s39s42s43;s1;s2;s3;s8;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;s28;s29;s30;s31;s31;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.5981,-7.1603,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-8.5981,-5.4282,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-9.0981,-6.2942,0;-5,-5.1962,0;-9.9641,-5.7942,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-10.5981,-7.1603,0;-8.4641,-3.1962,0;-9.0981,-8.0263,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.0981,-4.5622,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-8.6651,-6.5442,0;-5.25,-5.6292,0;-10.3971,-6.0442,0;-9.9641,-5.2942,0;-9.3481,-8.4593,0;-7.3481,-2.3971,0;

Duplicates ChEBI184629_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.sdf

Formula	C₃₀H₅₂NO₁₂P
MW	649.71
InChIKey	JPICCZKFIKMBKW-GEMOIWNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.48
logP	5.663
PSA	215.63
MR	165.295
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.71851
PM7_Total_Energy_ev	-8296.54842
PM7_Electronic_Energy_ev	-91698.96068
PM7_Dipole_Debye	4.40357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	588.54
PM7_COSMO_Volue_cubic_ang	824.37
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	3.943674320524836
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C30H52NO12P/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/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C30H52NO12P/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/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t26-,27+/m1/s1
AuxInfo	1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,36,38,37,39,40,43,42,41,44/E:(36,37)(38,39)/F:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,1,9,2,10,11,3,27,28,26,4,30,29,5,6,7,31,32,33,34,35,38,36,39,37,40,43,42,41,44/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s4;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s7;;s5s27;s6s30;s26;s28;d37s39s42s43;s1;s2;s3;s8;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;s28;s29;s30;s31;s31;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.5981,-7.1603,0;9.7224,-14.6961,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;8.8564,-14.1961,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;7.9904,-13.6961,0;-.6699,-8.6962,0;7.1244,-13.1961,0;.1962,-9.1962,0;6.2583,-12.6961,0;1.0622,-9.6961,0;5.3923,-12.1961,0;1.9282,-10.1961,0;4.5263,-11.6961,0;2.7942,-10.6961,0;3.6603,-11.1961,0;-8.5981,-5.4282,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-9.0981,-6.2942,0;-5,-5.1962,0;-9.9641,-5.7942,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-10.5981,-7.1603,0;-8.4641,-3.1962,0;-9.0981,-8.0263,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.0981,-4.5622,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.4724,-15.1292,0;9.9724,-14.2631,0;10.1555,-14.9461,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;9.1064,-13.7631,0;8.6064,-14.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;8.2404,-13.2631,0;7.7404,-14.1292,0;-.9199,-9.1292,0;-.4199,-8.2631,0;7.3744,-12.7631,0;6.8744,-13.6292,0;-.0538,-9.6292,0;.4462,-8.7631,0;6.5083,-12.2631,0;6.0083,-13.1292,0;.8122,-10.1292,0;1.3122,-9.2631,0;5.6423,-11.7631,0;5.1423,-12.6292,0;1.6782,-10.6292,0;2.1782,-9.7631,0;4.7763,-11.2631,0;4.2763,-12.1292,0;2.5442,-11.1292,0;3.0442,-10.2631,0;3.9103,-10.7631,0;3.4103,-11.6292,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-8.6651,-6.5442,0;-5.25,-5.6292,0;-10.3971,-6.0442,0;-9.9641,-5.2942,0;-9.3481,-8.4593,0;-7.3481,-2.3971,0;
Duplicates	ChEBI184629_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184629_s0_p0.sdf