CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8266 (3701)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey PNFZVLPHKKVBRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 1.217

PSA 109.36

MR 91.7104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.80952

PM7_Total_Energy_ev -4818.6465

PM7_Electronic_Energy_ev -40867.28724

PM7_Dipole_Debye 4.66732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 336.08

PM7_COSMO_Volue_cubic_ang 424.79

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.831169306930693

OPENEYE_Name (1~{R},2~{S},4~{S},9~{R},12~{S},13~{S})-12-[(2~{S})-2-(3-furyl)-2-hydroxy-ethyl]-4,13-dihydroxy-11-methylene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one

SMILES c1cocc1C(CC23C(=C)CC4C5(C2CC(C=C5C(=O)O4)O)COC3O)O

Canonical_SMILES O[C@@H]1C=C2C(=O)O[C@H]3[C@@]42[C@H](C1)[C@](C[C@@H](c1cocc1)O)([C@H](OC4)O)C(=C)C3

InChI 1/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2

InChI_3D 1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1

AuxInfo 1/0/N:9,1,2,10,5,11,19,3,12,8,4,13,6,20,14,15,7,16,18,17,25,27,21,26,22,24,23/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;;d8;s8;;;s5s11;s11;s10;;s6s12s14s15;s8s14s16;s18;s4s19;d7;s2s3;s7s15;s12s16;s13;s16;s20;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s20;s25;s26;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1366,-2.3551,0;1.4666,-3.0974,0;.4666,-3.0962,0;-.0516,-3.2332,0;-1.6495,-2.5195,0;.0517,-4.2278,0;3.4224,-3.5156,0;1.1045,-4.7912,0;3.1145,-2.5642,0;2.7524,-4.2579,0;.9648,-4.6357,0;2.3902,-5.9517,0;1.7745,-4.0489,0;.7581,-2.6464,0;2.1751,-1.6195,0;1.5883,-.8097,0;-.1202,-2.2865,0;.5008,1.5426,0;.1564,-4.0469,0;1.4123,-5.7426,0;3.1777,-.8153,0;3.2376,-6.4827,0;2.398,-.2229,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9827,-1.8794,0;-2.0543,-2.8129,0;-1.7011,-2.0221,0;-.0698,-4.7128,0;-.447,-4.1923,0;3.8642,-3.2814,0;3.7298,-3.91,0;.6627,-5.0254,0;.7971,-4.3968,0;3.6098,-2.4952,0;2.4174,-4.6291,0;1.0164,-5.133,0;2.2024,-6.4151,0;2.58,-1.326,0;2.4685,-2.0243,0;1.1834,-1.1031,0;3.6195,-.5811,0;3.6794,-6.2485,0;2.3464,.2744,0;

Duplicates ChEBI8266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	PNFZVLPHKKVBRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	1.217
PSA	109.36
MR	91.7104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.80952
PM7_Total_Energy_ev	-4818.6465
PM7_Electronic_Energy_ev	-40867.28724
PM7_Dipole_Debye	4.66732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	336.08
PM7_COSMO_Volue_cubic_ang	424.79
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.831169306930693
OPENEYE_Name	(1~{R},2~{S},4~{S},9~{R},12~{S},13~{S})-12-[(2~{S})-2-(3-furyl)-2-hydroxy-ethyl]-4,13-dihydroxy-11-methylene-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadec-5-en-7-one
SMILES	c1cocc1C(CC23C(=C)CC4C5(C2CC(C=C5C(=O)O4)O)COC3O)O
Canonical_SMILES	O[C@@H]1C=C2C(=O)O[C@H]3[C@@]42[C@H](C1)[C@](C[C@@H](c1cocc1)O)([C@H](OC4)O)C(=C)C3
InChI	1/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2
InChI_3D	1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1
AuxInfo	1/0/N:9,1,2,10,5,11,19,3,12,8,4,13,6,20,14,15,7,16,18,17,25,27,21,26,22,24,23/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;;d8;s8;;;s5s11;s11;s10;;s6s12s14s15;s8s14s16;s18;s4s19;d7;s2s3;s7s15;s12s16;s13;s16;s20;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s20;s25;s26;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1366,-2.3551,0;1.4666,-3.0974,0;.4666,-3.0962,0;-.0516,-3.2332,0;-1.6495,-2.5195,0;.0517,-4.2278,0;3.4224,-3.5156,0;1.1045,-4.7912,0;3.1145,-2.5642,0;2.7524,-4.2579,0;.9648,-4.6357,0;2.3902,-5.9517,0;1.7745,-4.0489,0;.7581,-2.6464,0;2.1751,-1.6195,0;1.5883,-.8097,0;-.1202,-2.2865,0;.5008,1.5426,0;.1564,-4.0469,0;1.4123,-5.7426,0;3.1777,-.8153,0;3.2376,-6.4827,0;2.398,-.2229,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9827,-1.8794,0;-2.0543,-2.8129,0;-1.7011,-2.0221,0;-.0698,-4.7128,0;-.447,-4.1923,0;3.8642,-3.2814,0;3.7298,-3.91,0;.6627,-5.0254,0;.7971,-4.3968,0;3.6098,-2.4952,0;2.4174,-4.6291,0;1.0164,-5.133,0;2.2024,-6.4151,0;2.58,-1.326,0;2.4685,-2.0243,0;1.1834,-1.1031,0;3.6195,-.5811,0;3.6794,-6.2485,0;2.3464,.2744,0;
Duplicates	ChEBI8266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8266.sdf