CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186014_s0_p0 (100589)

Formula C₃₆H₆₂NO₁₀P

MW 699.86

InChIKey JYMTZXSHDGPIRC-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.91

logP 8.9736

PSA 181.49

MR 192.315

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.53954

PM7_Total_Energy_ev -8577.33064

PM7_Electronic_Energy_ev -99813.52076

PM7_Dipole_Debye 1.96444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 679.03

PM7_COSMO_Volue_cubic_ang 934.98

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 2.8952760644871365

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1

AuxInfo 1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,42,40,43,41,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-5.5,9.2583,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.134,14.8564,0;

Duplicates ChEBI186014_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.sdf

Formula	C₃₆H₆₂NO₁₀P
MW	699.86
InChIKey	JYMTZXSHDGPIRC-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.91
logP	8.9736
PSA	181.49
MR	192.315
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.53954
PM7_Total_Energy_ev	-8577.33064
PM7_Electronic_Energy_ev	-99813.52076
PM7_Dipole_Debye	1.96444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	679.03
PM7_COSMO_Volue_cubic_ang	934.98
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	2.8952760644871365
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1
AuxInfo	1/1/N:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,40,42,41,43,44,47,46,45,48/E:(40,41)(42,43)/F:12,13,17,21,7,25,5,27,15,29,3,31,1,14,2,4,16,6,30,8,18,28,22,26,23,24,19,20,33,34,32,36,35,9,10,11,37,38,39,42,40,43,41,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29s30;;;;s11s32;s33s34;s35;d9;d10;d11;;s11;;s9s33;s10s36;s32;s34;d41s43s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s42;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-9.0981,11.4904,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-5.5,9.2583,0;-9.5981,10.6244,0;-7.5,14.7224,0;-8.0981,11.4904,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.8481,12.7894,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-7.8481,11.0574,0;-6.134,14.8564,0;
Duplicates	ChEBI186014_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186014_s0_p0.sdf