CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5922_t0 (2568)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey VEBVPUXQAPLADL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.8152

PSA 97.99

MR 93.2152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.33687

PM7_Total_Energy_ev -4309.27963

PM7_Electronic_Energy_ev -38626.08424

PM7_Dipole_Debye 3.82918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 332.79

PM7_COSMO_Volue_cubic_ang 421.64

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 2.050682165964876

OPENEYE_Name (1~{S},4~{S},5~{R},6~{R},9~{S},10~{R},12~{R},14~{R})-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-15-one

SMILES C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)O)O)O)CO

Canonical_SMILES OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C

InChI 1/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3

InChI_3D 1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,6,1,2,20,4,12,3,7,10,11,9,8,5,15,13,14,25,23,22,21,24/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s3;s4;s6;s7s10;s6;s2s5s12;s8s9s13;s10s11;s4;s12;s15;s15;s3;d5;s8;s9;s14;s20;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.5286,.1231,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-2.2248,-.4408,0;.9644,4.4697,0;-1.9271,.9511,0;-.3171,-.2016,0;-1.618,3.0777,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-1.9309,-.8453,0;-2.5187,-.0363,0;-2.3838,1.1544,0;-.7216,-.4955,0;-2.0748,2.8743,0;-2.9816,-1.5259,0;

Duplicates ChEBI5922_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	VEBVPUXQAPLADL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.8152
PSA	97.99
MR	93.2152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.33687
PM7_Total_Energy_ev	-4309.27963
PM7_Electronic_Energy_ev	-38626.08424
PM7_Dipole_Debye	3.82918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	332.79
PM7_COSMO_Volue_cubic_ang	421.64
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	2.050682165964876
OPENEYE_Name	(1~{S},4~{S},5~{R},6~{R},9~{S},10~{R},12~{R},14~{R})-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-15-one
SMILES	C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C
InChI	1/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3
InChI_3D	1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,6,1,2,20,4,12,3,7,10,11,9,8,5,15,13,14,25,23,22,21,24/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s3;s4;s6;s7s10;s6;s2s5s12;s8s9s13;s10s11;s4;s12;s15;s15;s3;d5;s8;s9;s14;s20;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.5286,.1231,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-2.2248,-.4408,0;.9644,4.4697,0;-1.9271,.9511,0;-.3171,-.2016,0;-1.618,3.0777,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-1.9309,-.8453,0;-2.5187,-.0363,0;-2.3838,1.1544,0;-.7216,-.4955,0;-2.0748,2.8743,0;-2.9816,-1.5259,0;
Duplicates	ChEBI5922_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5922_t0.sdf