CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185317 (99953)

Formula C₂₀H₃₇O₇P

MW 420.48

InChIKey BZKPZZCBZNVVMB-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 22

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.4232

PSA 123.1

MR 111.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.14221

PM7_Total_Energy_ev -5202.59436

PM7_Electronic_Energy_ev -45498.86254

PM7_Dipole_Debye 4.33972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 428.39

PM7_COSMO_Volue_cubic_ang 555.53

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.85063178807947

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI 1/C20H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C20H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H2,23,24,25)/b6-5-,9-8-/t19-/m1/s1

AuxInfo 1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,5,23,21,22,24,25,26,27,28/E:(23,24,25)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,5,23,21,24,25,22,26,27,28/E:(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;;s18s19;d5;;s20;;;s5s18;s19;d22s24s25s27;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;s23;s24;s25;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-7.366,10.7583,0;-7.134,14.3564,0;-8.866,13.3564,0;-5.5,9.5263,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.067,11.5083,0;-7.366,10.2583,0;-7.134,14.8564,0;-8.866,12.8564,0;

Duplicates ChEBI185317

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.sdf

Formula	C₂₀H₃₇O₇P
MW	420.48
InChIKey	BZKPZZCBZNVVMB-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	22
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.4232
PSA	123.1
MR	111.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.14221
PM7_Total_Energy_ev	-5202.59436
PM7_Electronic_Energy_ev	-45498.86254
PM7_Dipole_Debye	4.33972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	428.39
PM7_COSMO_Volue_cubic_ang	555.53
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.85063178807947
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C20H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C20H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H2,23,24,25)/b6-5-,9-8-/t19-/m1/s1
AuxInfo	1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,5,23,21,22,24,25,26,27,28/E:(23,24,25)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,18,19,20,5,23,21,24,25,22,26,27,28/E:(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;;;s18s19;d5;;s20;;;s5s18;s19;d22s24s25s27;s1;s2;s3;s4;s6;s6;s6;s7;s7;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;s23;s24;s25;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-7,12.1244,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-7.366,10.7583,0;-7.134,14.3564,0;-8.866,13.3564,0;-5.5,9.5263,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,10.6423,0;-6.433,10.1423,0;-7.433,11.8744,0;-6.567,12.3744,0;-6.067,11.5083,0;-7.366,10.2583,0;-7.134,14.8564,0;-8.866,12.8564,0;
Duplicates	ChEBI185317
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185317.sdf