CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187013_s0_p0 (101475)

Formula C₃₅H₆₄NO₁₁P

MW 705.86

InChIKey UTBCTKGYABIAGC-FASTWFIQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 39

Unbranched_Chain 17

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 3

XLogP3 0

XLogP 7.17

logP 8.0039

PSA 201.72

MR 189.617

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.72363

PM7_Total_Energy_ev -8778.2019

PM7_Electronic_Energy_ev -108619.15491

PM7_Dipole_Debye 1.47776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 629.77

PM7_COSMO_Volue_cubic_ang 947.58

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.040418366762178

OPENEYE_Name (~{E},4~{R})-12-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-12-oxo-dodec-2-enoic acid

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O

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

InChI 1/C35H64NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/f/h38,42H

InChI_3D 1S/C35H64NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/b10-9-,26-25+/t31-,32-/m1/s1

AuxInfo 1/1/N:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,29,11,12,2,1,30,31,32,33,34,35,5,6,7,36,42,37,41,38,39,40,43,44,46,47,45,48/E:(38,39)(42,43)/F:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,29,11,12,2,1,30,31,32,33,34,35,5,6,7,36,42,41,37,38,39,43,40,44,46,47,45,48/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s26;s27;s28;;s30;;;s2s29;s32s33;s30;d5;d6;d7;;s5;s34;;s6s32;s7s35;s31;s33;d40s43s46s47;s1;s2;s3;s4;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s41;s42;s43;/rC:;-.5,-.866,0;13.5263,-5.8923,0;13.5263,-4.8923,0;-.5,.866,0;6.5981,-9.8923,0;4,-8.6603,0;6.5981,-.8923,0;12.6603,-6.3923,0;12.6603,-4.3923,0;7.4641,-9.3923,0;3.5,-7.7942,0;7.4641,-1.3923,0;11.7942,-6.8923,0;11.7942,-3.8923,0;8.3301,-8.8923,0;3,-6.9282,0;8.3301,-1.8923,0;10.9282,-7.3923,0;10.9282,-3.3923,0;9.1961,-8.3923,0;2.5,-6.0622,0;9.1962,-2.3923,0;10.0622,-7.8923,0;10.0622,-2.8923,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-.0981,-9.2942,0;.4019,-10.1603,0;4.866,-9.8923,0;3.134,-10.8923,0;0,-1.7321,0;4,-10.3923,0;-.5981,-8.4282,0;-1.5,.866,0;6.5981,-10.8923,0;5,-8.6603,0;.5359,-12.3923,0;0,1.7321,0;.866,-1.2321,0;1.9019,-12.7583,0;5.732,-9.3923,0;3.5,-9.5263,0;.9019,-11.0263,0;2.2679,-11.3923,0;1.4019,-11.8923,0;.5,0,0;-1,-.866,0;13.9593,-6.1423,0;13.9593,-4.6423,0;6.3481,-1.3253,0;6.8481,-.4593,0;6.1651,-.6423,0;12.4103,-5.9593,0;12.9103,-6.8253,0;12.4103,-4.8253,0;12.9103,-3.9593,0;7.7141,-9.8253,0;7.2141,-8.9593,0;3.933,-7.5442,0;3.067,-8.0442,0;7.7141,-.9593,0;7.2141,-1.8253,0;11.5442,-6.4593,0;12.0442,-7.3253,0;11.5442,-4.3253,0;12.0442,-3.4593,0;8.5801,-9.3253,0;8.0801,-8.4593,0;3.433,-6.6782,0;2.567,-7.1782,0;8.5801,-1.4593,0;8.0801,-2.3253,0;10.6782,-6.9593,0;11.1782,-7.8253,0;10.6782,-3.8253,0;11.1782,-2.9593,0;9.4461,-8.8253,0;8.9461,-7.9593,0;2.933,-5.8122,0;2.067,-6.3122,0;9.4462,-1.9593,0;8.9462,-2.8253,0;9.8122,-7.4593,0;10.3122,-8.3253,0;9.8122,-3.3253,0;10.3122,-2.4593,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.3349,-9.0442,0;-.5311,-9.5442,0;-.0311,-10.4103,0;.8349,-9.9103,0;5.116,-10.3253,0;4.616,-9.4593,0;2.884,-10.4593,0;3.384,-11.3253,0;-.433,-1.9821,0;4.25,-10.8253,0;-.3481,-7.9952,0;-1.0981,-8.4282,0;-.25,2.1651,0;1.299,-1.4821,0;1.6519,-13.1913,0;

Duplicates ChEBI187013_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.sdf

Formula	C₃₅H₆₄NO₁₁P
MW	705.86
InChIKey	UTBCTKGYABIAGC-FASTWFIQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	39
Unbranched_Chain	17
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	3
XLogP3	0
XLogP	7.17
logP	8.0039
PSA	201.72
MR	189.617
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.72363
PM7_Total_Energy_ev	-8778.2019
PM7_Electronic_Energy_ev	-108619.15491
PM7_Dipole_Debye	1.47776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	629.77
PM7_COSMO_Volue_cubic_ang	947.58
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.040418366762178
OPENEYE_Name	(~{E},4~{R})-12-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-12-oxo-dodec-2-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCCN)O
InChI	1/C35H64NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/f/h38,42H
InChI_3D	1S/C35H64NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/b10-9-,26-25+/t31-,32-/m1/s1
AuxInfo	1/1/N:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,29,11,12,2,1,30,31,32,33,34,35,5,6,7,36,42,37,41,38,39,40,43,44,46,47,45,48/E:(38,39)(42,43)/F:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,29,11,12,2,1,30,31,32,33,34,35,5,6,7,36,42,41,37,38,39,43,40,44,46,47,45,48/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s26;s27;s28;;s30;;;s2s29;s32s33;s30;d5;d6;d7;;s5;s34;;s6s32;s7s35;s31;s33;d40s43s46s47;s1;s2;s3;s4;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s41;s42;s43;/rC:;-.5,-.866,0;13.5263,-5.8923,0;13.5263,-4.8923,0;-.5,.866,0;6.5981,-9.8923,0;4,-8.6603,0;6.5981,-.8923,0;12.6603,-6.3923,0;12.6603,-4.3923,0;7.4641,-9.3923,0;3.5,-7.7942,0;7.4641,-1.3923,0;11.7942,-6.8923,0;11.7942,-3.8923,0;8.3301,-8.8923,0;3,-6.9282,0;8.3301,-1.8923,0;10.9282,-7.3923,0;10.9282,-3.3923,0;9.1961,-8.3923,0;2.5,-6.0622,0;9.1962,-2.3923,0;10.0622,-7.8923,0;10.0622,-2.8923,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-.0981,-9.2942,0;.4019,-10.1603,0;4.866,-9.8923,0;3.134,-10.8923,0;0,-1.7321,0;4,-10.3923,0;-.5981,-8.4282,0;-1.5,.866,0;6.5981,-10.8923,0;5,-8.6603,0;.5359,-12.3923,0;0,1.7321,0;.866,-1.2321,0;1.9019,-12.7583,0;5.732,-9.3923,0;3.5,-9.5263,0;.9019,-11.0263,0;2.2679,-11.3923,0;1.4019,-11.8923,0;.5,0,0;-1,-.866,0;13.9593,-6.1423,0;13.9593,-4.6423,0;6.3481,-1.3253,0;6.8481,-.4593,0;6.1651,-.6423,0;12.4103,-5.9593,0;12.9103,-6.8253,0;12.4103,-4.8253,0;12.9103,-3.9593,0;7.7141,-9.8253,0;7.2141,-8.9593,0;3.933,-7.5442,0;3.067,-8.0442,0;7.7141,-.9593,0;7.2141,-1.8253,0;11.5442,-6.4593,0;12.0442,-7.3253,0;11.5442,-4.3253,0;12.0442,-3.4593,0;8.5801,-9.3253,0;8.0801,-8.4593,0;3.433,-6.6782,0;2.567,-7.1782,0;8.5801,-1.4593,0;8.0801,-2.3253,0;10.6782,-6.9593,0;11.1782,-7.8253,0;10.6782,-3.8253,0;11.1782,-2.9593,0;9.4461,-8.8253,0;8.9461,-7.9593,0;2.933,-5.8122,0;2.067,-6.3122,0;9.4462,-1.9593,0;8.9462,-2.8253,0;9.8122,-7.4593,0;10.3122,-8.3253,0;9.8122,-3.3253,0;10.3122,-2.4593,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.3349,-9.0442,0;-.5311,-9.5442,0;-.0311,-10.4103,0;.8349,-9.9103,0;5.116,-10.3253,0;4.616,-9.4593,0;2.884,-10.4593,0;3.384,-11.3253,0;-.433,-1.9821,0;4.25,-10.8253,0;-.3481,-7.9952,0;-1.0981,-8.4282,0;-.25,2.1651,0;1.299,-1.4821,0;1.6519,-13.1913,0;
Duplicates	ChEBI187013_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187013_s0_p0.sdf