CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3577 (1386)

Formula C₂₀H₂₈O₇

MW 380.44

InChIKey SYRCAVSNPCUQCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP -0.042

PSA 116.45

MR 93.7452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.90229

PM7_Total_Energy_ev -4901.82994

PM7_Electronic_Energy_ev -45452.6529

PM7_Dipole_Debye 7.7643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 327.33

PM7_COSMO_Volue_cubic_ang 429.96

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.8831452899961074

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

SMILES C1=C(C2CC3C45COC(C4C2(C(C1O)O)C)(C(C(C5CC(=O)O3)C)O)O)C

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

InChI 1/C20H28O7/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/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3

InChI_3D 1S/C20H28O7/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/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1

AuxInfo 1/0/N:18,19,20,1,5,4,6,2,11,8,9,7,12,3,14,13,10,16,15,17,24,21,26,25,27,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2s5;s4;;s9;s5;s7;s11;s6s9s10s12;s8s10s13;s10s14;s2;s11;s16;d3;s3s12;s6s17;s7;s13;s14;s17;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;s27;/rC:;-.5,.866,0;-.5074,4.8275,0;.4708,5.0354,0;-.5,2.5981,0;1.6691,4.2072,0;1,0,0;0,1.7321,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;1.5,.866,0;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;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.6445,-.5985,0;2.266,1.5088,0;3.8646,5.1361,0;3.6491,1.5055,0;-.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;.9132,-.4924,0;.25,2.1651,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;1.883,.5446,0;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;2.7313,-1.0909,0;2.7359,1.3378,0;4.3597,5.0665,0;4.1382,1.6094,0;

Duplicates ChEBI3577

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.sdf

Formula	C₂₀H₂₈O₇
MW	380.44
InChIKey	SYRCAVSNPCUQCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	-0.042
PSA	116.45
MR	93.7452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.90229
PM7_Total_Energy_ev	-4901.82994
PM7_Electronic_Energy_ev	-45452.6529
PM7_Dipole_Debye	7.7643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	327.33
PM7_COSMO_Volue_cubic_ang	429.96
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.8831452899961074
OPENEYE_Name	(1~{S},4~{R},5~{R},6~{R},7~{S},11~{R},13~{S},16~{S},17~{S},18~{S},19~{R})-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-9-one
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1O)O)C)(C(C(C5CC(=O)O3)C)O)O)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3C(=C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)O)C
InChI	1/C20H28O7/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/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3
InChI_3D	1S/C20H28O7/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/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1
AuxInfo	1/0/N:18,19,20,1,5,4,6,2,11,8,9,7,12,3,14,13,10,16,15,17,24,21,26,25,27,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2s5;s4;;s9;s5;s7;s11;s6s9s10s12;s8s10s13;s10s14;s2;s11;s16;d3;s3s12;s6s17;s7;s13;s14;s17;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;s27;/rC:;-.5,.866,0;-.5074,4.8275,0;.4708,5.0354,0;-.5,2.5981,0;1.6691,4.2072,0;1,0,0;0,1.7321,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;1.5,.866,0;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;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.6445,-.5985,0;2.266,1.5088,0;3.8646,5.1361,0;3.6491,1.5055,0;-.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;.9132,-.4924,0;.25,2.1651,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;1.883,.5446,0;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;2.7313,-1.0909,0;2.7359,1.3378,0;4.3597,5.0665,0;4.1382,1.6094,0;
Duplicates	ChEBI3577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3577.sdf