CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3578 (1387)

Formula C₂₀H₂₆O₇

MW 378.42

InChIKey VLYMLZRDCSQUQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.1662

PSA 113.29

MR 92.7834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.94586

PM7_Total_Energy_ev -4874.62005

PM7_Electronic_Energy_ev -44457.30715

PM7_Dipole_Debye 5.85533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.998

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 324.84

PM7_COSMO_Volue_cubic_ang 426.44

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 9.998

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 2.8145004166666667

OPENEYE_Name (1~{S},4~{R},5~{R},6~{R},7~{S},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione

SMILES C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5CC(=O)O3)C)O)O)C

Canonical_SMILES O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI 1/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3

InChI_3D 1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1

AuxInfo 1/0/N:18,19,20,1,6,5,7,2,12,8,10,3,13,4,14,9,11,16,15,17,21,22,26,25,27,24,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2s6;s3;s5;;s10;s6;s12;s7s10s11s13;s8s9s11;s11s14;s2;s12;s16;d3;d4;s4s13;s7s17;s9;s14;s17;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;.4708,5.0354,0;-.5,2.5981,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;1.4625,6.1228,0;.5,.866,0;1.5,-.866,0;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;3.8646,5.1361,0;3.1473,2.0628,0;-.25,-.433,0;.2835,5.499,0;.8948,5.3004,0;-.883,2.2767,0;-.883,2.9195,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.9261,6.3101,0;1.2752,6.5864,0;.9989,5.9355,0;.933,.616,0;.067,1.116,0;.25,.433,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;

Duplicates ChEBI3578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.sdf

Formula	C₂₀H₂₆O₇
MW	378.42
InChIKey	VLYMLZRDCSQUQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.1662
PSA	113.29
MR	92.7834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.94586
PM7_Total_Energy_ev	-4874.62005
PM7_Electronic_Energy_ev	-44457.30715
PM7_Dipole_Debye	5.85533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.998
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	324.84
PM7_COSMO_Volue_cubic_ang	426.44
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	9.998
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	2.8145004166666667
OPENEYE_Name	(1~{S},4~{R},5~{R},6~{R},7~{S},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5CC(=O)O3)C)O)O)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C
InChI	1/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3
InChI_3D	1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
AuxInfo	1/0/N:18,19,20,1,6,5,7,2,12,8,10,3,13,4,14,9,11,16,15,17,21,22,26,25,27,24,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2s6;s3;s5;;s10;s6;s12;s7s10s11s13;s8s9s11;s11s14;s2;s12;s16;d3;d4;s4s13;s7s17;s9;s14;s17;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;.4708,5.0354,0;-.5,2.5981,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;1.4625,6.1228,0;.5,.866,0;1.5,-.866,0;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;3.8646,5.1361,0;3.1473,2.0628,0;-.25,-.433,0;.2835,5.499,0;.8948,5.3004,0;-.883,2.2767,0;-.883,2.9195,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.9261,6.3101,0;1.2752,6.5864,0;.9989,5.9355,0;.933,.616,0;.067,1.116,0;.25,.433,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;
Duplicates	ChEBI3578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3578.sdf