CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187278_s0_p0 (101712)

Formula C₃₆H₆₂NO₁₃P

MW 747.86

InChIKey WBWTWUZHYUOEGI-ZDVBPAANNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 40

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.73

logP 7.6653

PSA 235.86

MR 195.234

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -696.65187

PM7_Total_Energy_ev -9464.78485

PM7_Electronic_Energy_ev -115895.87856

PM7_Dipole_Debye 1.89707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 664.1

PM7_COSMO_Volue_cubic_ang 1013.74

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.618

PM7_Electronigativity_ev 5.618

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.727199338686821

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

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

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

InChI 1/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/f/h39,43,45H

InChI_3D 1S/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/b10-9-,26-25+/t31-,32+/m1/s1

AuxInfo 1/1/N:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,39,44,40,41,42,45,43,46,47,50,49,48,51/E:(39,40)(43,44)(45,46)/F:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,44,39,40,41,45,42,46,43,47,50,49,48,51/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s28;s25s27;;;;s9s32;s33s34;s35;d5;d6;d7;d8;d9;;s6;s9;;s7s33;s8s36;s32;s34;d43s46s49s50;s1;s2;s3;s4;s10;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;s34;s35;s36;s37;s37;s44;s45;s46;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-7,3.7321,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-8,4.732,0;-10,.732,0;-10,2.732,0;-7,4.7321,0;-10,1.732,0;-6,4.7321,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-6.134,3.2321,0;-10,5.732,0;-.5,-2.5981,0;-7.866,3.2321,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-8,5.232,0;-8,4.232,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-7,5.2321,0;-10.5,1.732,0;-5.75,4.299,0;-5.75,5.1651,0;-.25,-3.0311,0;-7.866,2.7321,0;-11.25,5.1651,0;

Duplicates ChEBI187278_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.sdf

Formula	C₃₆H₆₂NO₁₃P
MW	747.86
InChIKey	WBWTWUZHYUOEGI-ZDVBPAANNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	40
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.73
logP	7.6653
PSA	235.86
MR	195.234
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-696.65187
PM7_Total_Energy_ev	-9464.78485
PM7_Electronic_Energy_ev	-115895.87856
PM7_Dipole_Debye	1.89707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	664.1
PM7_COSMO_Volue_cubic_ang	1013.74
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.618
PM7_Electronigativity_ev	5.618
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.727199338686821
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/f/h39,43,45H
InChI_3D	1S/C36H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(41)47-27-31(28-48-51(45,46)49-29-32(37)36(43)44)50-35(42)24-21-18-15-16-19-22-30(38)25-26-33(39)40/h9-10,25-26,31-32H,2-8,11-24,27-29,37H2,1H3,(H,39,40)(H,43,44)(H,45,46)/b10-9-,26-25+/t31-,32+/m1/s1
AuxInfo	1/1/N:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,39,44,40,41,42,45,43,46,47,50,49,48,51/E:(39,40)(43,44)(45,46)/F:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,13,14,15,1,2,33,34,32,5,36,35,6,7,8,9,37,38,44,39,40,41,45,42,46,43,47,50,49,48,51/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s28;s25s27;;;;s9s32;s33s34;s35;d5;d6;d7;d8;d9;;s6;s9;;s7s33;s8s36;s32;s34;d43s46s49s50;s1;s2;s3;s4;s10;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;s34;s35;s36;s37;s37;s44;s45;s46;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-7,3.7321,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-8,4.732,0;-10,.732,0;-10,2.732,0;-7,4.7321,0;-10,1.732,0;-6,4.7321,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-6.134,3.2321,0;-10,5.732,0;-.5,-2.5981,0;-7.866,3.2321,0;-11,4.732,0;-10,-.268,0;-9,1.732,0;-9,4.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-8,5.232,0;-8,4.232,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-7,5.2321,0;-10.5,1.732,0;-5.75,4.299,0;-5.75,5.1651,0;-.25,-3.0311,0;-7.866,2.7321,0;-11.25,5.1651,0;
Duplicates	ChEBI187278_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187278_s0_p0.sdf