CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186717_s0_p0_t0 (101214)

Formula C₃₀H₅₂NO₁₁P

MW 633.71

InChIKey FGLLKVIPQTWJAK-GVNRTFHHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 6.2616

PSA 198.56

MR 164.621

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.54782

PM7_Total_Energy_ev -8001.23271

PM7_Electronic_Energy_ev -89126.91561

PM7_Dipole_Debye 2.67262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 572.45

PM7_COSMO_Volue_cubic_ang 824.77

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.543280386081983

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

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

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

InChI 1/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,27H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/f/h33,37H

InChI_3D 1S/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,27H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/b10-9-,20-18+/t27-/m1/s1

AuxInfo 1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,28,29,5,30,6,7,8,31,32,33,37,34,35,36,38,39,41,42,40,43/E:(33,34)(37,38)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,28,29,5,30,6,7,8,31,32,37,33,34,35,38,36,39,41,42,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s26;d5;d6;d7;d8;;s6;;s7s28;s8s30;s27;s29;d36s38s41s42;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;s29;s30;s31;s31;s37;s38;/rC:;-.5,-.866,0;-5.866,-8.768,0;-5,-9.268,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5,-17.268,0;-5.866,-7.7679,0;-5,-10.268,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5,-16.268,0;-5.866,-6.7679,0;-5,-11.268,0;-5.866,-2.7679,0;-5,-15.268,0;-5.866,-5.7679,0;-5,-12.268,0;-5.866,-3.7679,0;-5,-14.268,0;-5.866,-4.7679,0;-5,-13.268,0;-2,4.7321,0;-3,4.7321,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;-1,4.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.299,-9.018,0;-4.567,-9.018,0;-5.5,-17.268,0;-4.5,-17.268,0;-5,-17.768,0;-5.366,-7.7679,0;-6.366,-7.7679,0;-5.5,-10.268,0;-4.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-4.5,-16.268,0;-5.5,-16.268,0;-5.366,-6.7679,0;-6.366,-6.7679,0;-5.5,-11.268,0;-4.5,-11.268,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-4.5,-15.268,0;-5.5,-15.268,0;-5.366,-5.7679,0;-6.366,-5.7679,0;-5.5,-12.268,0;-4.5,-12.268,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-4.5,-14.268,0;-5.5,-14.268,0;-5.366,-4.7679,0;-6.366,-4.7679,0;-5.5,-13.268,0;-4.5,-13.268,0;-2,4.2321,0;-2,5.2321,0;-3,5.2321,0;-3,4.2321,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.75,4.299,0;-.75,5.1651,0;-.25,-3.0311,0;-6.25,5.1651,0;

Duplicates ChEBI186717_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.sdf

Formula	C₃₀H₅₂NO₁₁P
MW	633.71
InChIKey	FGLLKVIPQTWJAK-GVNRTFHHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	6.2616
PSA	198.56
MR	164.621
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.54782
PM7_Total_Energy_ev	-8001.23271
PM7_Electronic_Energy_ev	-89126.91561
PM7_Dipole_Debye	2.67262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	572.45
PM7_COSMO_Volue_cubic_ang	824.77
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.543280386081983
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,7-dioxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCCN)O
InChI	1/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,27H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/f/h33,37H
InChI_3D	1S/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,27H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/b10-9-,20-18+/t27-/m1/s1
AuxInfo	1/1/N:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,28,29,5,30,6,7,8,31,32,33,37,34,35,36,38,39,41,42,40,43/E:(33,34)(37,38)/F:9,15,19,23,25,21,17,11,4,3,10,16,20,24,22,18,13,1,12,2,14,26,27,28,29,5,30,6,7,8,31,32,37,33,34,35,38,36,39,41,42,40,43/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19;s20s22;s21s23;;s26;;;s28s29;s26;d5;d6;d7;d8;;s6;;s7s28;s8s30;s27;s29;d36s38s41s42;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;s29;s30;s31;s31;s37;s38;/rC:;-.5,-.866,0;-5.866,-8.768,0;-5,-9.268,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5,-17.268,0;-5.866,-7.7679,0;-5,-10.268,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5,-16.268,0;-5.866,-6.7679,0;-5,-11.268,0;-5.866,-2.7679,0;-5,-15.268,0;-5.866,-5.7679,0;-5,-12.268,0;-5.866,-3.7679,0;-5,-14.268,0;-5.866,-4.7679,0;-5,-13.268,0;-2,4.7321,0;-3,4.7321,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;-1,4.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.299,-9.018,0;-4.567,-9.018,0;-5.5,-17.268,0;-4.5,-17.268,0;-5,-17.768,0;-5.366,-7.7679,0;-6.366,-7.7679,0;-5.5,-10.268,0;-4.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-4.5,-16.268,0;-5.5,-16.268,0;-5.366,-6.7679,0;-6.366,-6.7679,0;-5.5,-11.268,0;-4.5,-11.268,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-4.5,-15.268,0;-5.5,-15.268,0;-5.366,-5.7679,0;-6.366,-5.7679,0;-5.5,-12.268,0;-4.5,-12.268,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-4.5,-14.268,0;-5.5,-14.268,0;-5.366,-4.7679,0;-6.366,-4.7679,0;-5.5,-13.268,0;-4.5,-13.268,0;-2,4.2321,0;-2,5.2321,0;-3,5.2321,0;-3,4.2321,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.75,4.299,0;-.75,5.1651,0;-.25,-3.0311,0;-6.25,5.1651,0;
Duplicates	ChEBI186717_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186717_s0_p0_t0.sdf