CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187514_s0_p0 (101930)

Formula C₃₁H₅₄NO₁₃P

MW 679.74

InChIKey QIEJUDQZVLLPBX-LUZTUAAINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.24

logP 5.5066

PSA 239.02

MR 172.161

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -686.40594

PM7_Total_Energy_ev -8742.36268

PM7_Electronic_Energy_ev -99614.77985

PM7_Dipole_Debye 1.33737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 619.4

PM7_COSMO_Volue_cubic_ang 886.01

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.9733718130311613

OPENEYE_Name (~{E},4~{R})-7-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C31H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,25-27,33H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/f/h34,38,40H

InChI_3D 1S/C31H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,25-27,33H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/b10-9-,20-18+/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,12,2,18,1,13,27,28,26,29,31,30,5,6,7,8,32,40,33,38,34,35,36,39,37,41,42,45,44,43,46/E:(34,35)(38,39)(40,41)/F:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,12,2,18,1,13,27,28,26,29,31,30,5,6,7,8,32,40,38,33,34,35,39,36,41,37,42,45,44,43,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;s3;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s22;s21s23;;;;s2s18;s8s26;s27s28;s30;d5;d6;d7;d8;;s5;s8;s29;;s6s27;s7s31;s26;s28;d37s41s44s45;s1;s2;s3;s4;s9;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;s32;s32;s38;s39;s40;s41;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;4.9641,-.5981,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;4.9641,.4019,0;6.4641,-3.1962,0;0,1.7321,0;5.8301,-1.0981,0;-.866,-2.2321,0;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;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;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,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;3.8481,.201,0;3.0981,-.2321,0;-.25,2.1651,0;6.2631,-.8481,0;-1.299,-1.9821,0;6.5981,-4.5622,0;

Duplicates ChEBI187514_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.sdf

Formula	C₃₁H₅₄NO₁₃P
MW	679.74
InChIKey	QIEJUDQZVLLPBX-LUZTUAAINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.24
logP	5.5066
PSA	239.02
MR	172.161
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-686.40594
PM7_Total_Energy_ev	-8742.36268
PM7_Electronic_Energy_ev	-99614.77985
PM7_Dipole_Debye	1.33737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	619.4
PM7_COSMO_Volue_cubic_ang	886.01
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.9733718130311613
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C31H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,25-27,33H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/f/h34,38,40H
InChI_3D	1S/C31H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,25-27,33H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/b10-9-,20-18+/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,12,2,18,1,13,27,28,26,29,31,30,5,6,7,8,32,40,33,38,34,35,36,39,37,41,42,45,44,43,46/E:(34,35)(38,39)(40,41)/F:9,14,19,23,25,21,16,11,4,3,10,15,20,24,22,17,12,2,18,1,13,27,28,26,29,31,30,5,6,7,8,32,40,38,33,34,35,39,36,41,37,42,45,44,43,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;;s3;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s22;s21s23;;;;s2s18;s8s26;s27s28;s30;d5;d6;d7;d8;;s5;s8;s29;;s6s27;s7s31;s26;s28;d37s41s44s45;s1;s2;s3;s4;s9;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;s32;s32;s38;s39;s40;s41;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;4.9641,-.5981,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;4.9641,.4019,0;6.4641,-3.1962,0;0,1.7321,0;5.8301,-1.0981,0;-.866,-2.2321,0;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;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;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,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;3.8481,.201,0;3.0981,-.2321,0;-.25,2.1651,0;6.2631,-.8481,0;-1.299,-1.9821,0;6.5981,-4.5622,0;
Duplicates	ChEBI187514_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187514_s0_p0.sdf