CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9698_t0 (4461)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey FZQFCXBBPNGZEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.9251

PSA 91.67

MR 98.6226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.264

PM7_Total_Energy_ev -4434.15498

PM7_Electronic_Energy_ev -38517.89395

PM7_Dipole_Debye 2.58678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 364.75

PM7_COSMO_Volue_cubic_ang 448.21

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 3.4553611940298508

OPENEYE_Name (1~{R},5~{R},8~{R},10~{R})-4,5-dihydroxy-10-isopropenyl-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.0^{1,5}]undec-3-ene-2,6-dione

SMILES C1(=C(C2(C(=O)CC3C2(C1=O)CC(C3(C)C)C(=C)C)O)O)C(=O)CC(C)C

Canonical_SMILES CC(CC(=O)C1=C(O)[C@@]2([C@@]3(C1=O)C[C@@H](C([C@H]3CC2=O)(C)C)C(=C)C)O)C

InChI 1/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3

InChI_3D 1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1

AuxInfo 1/0/N:18,19,5,15,16,17,20,8,9,21,7,10,6,11,4,1,3,2,14,13,12,24,23,22,25,26/E:(1,2)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;d5;s4;;s7s9;s8;s2s4;s3s9s11s12;s10s11;s7;s14;s14;;;s6;s18s19s20;d3;d4;d6;s2;s12;s5;s5;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:;-.3061,-.9568,0;1.0046,.0045,0;.8132,-2.4987,0;1.5544,2.1491,0;-.5914,.8064,0;2.4657,1.7374,0;1.8167,-2.4987,0;1.6339,.0015,0;2.6391,-.004,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.3177,-.9528,0;2.9445,-.9619,0;3.278,2.3207,0;4.5471,-.259,0;3.811,-2.4823,0;-2.6885,1.5824,0;-3.5735,.4793,0;-1.5855,.6974,0;-2.5795,.5883,0;1.5898,.8154,0;.223,-3.3059,0;-.1888,1.7217,0;-1.968,-1.505,0;-.9073,-2.5712,0;1.5049,2.6467,0;1.1483,1.8575,0;2.3056,-2.6034,0;1.7641,-2.9959,0;1.1454,.1082,0;1.6889,.4985,0;3.1287,.0973,0;2.5312,-1.8438,0;3.5696,1.9146,0;2.9863,2.7268,0;3.6841,2.6124,0;4.3463,.1989,0;4.748,-.7169,0;5.005,-.0582,0;4.2454,-2.2347,0;3.3766,-2.7299,0;4.0586,-2.9167,0;-2.1915,1.6369,0;-3.1855,1.5279,0;-2.743,2.0794,0;-3.6281,.9764,0;-3.519,-.0177,0;-4.0706,.4248,0;-1.64,1.1944,0;-1.531,.2003,0;-2.525,.0913,0;-2.0698,-1.9946,0;-.8555,-3.0685,0;

Duplicates ChEBI9698_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	FZQFCXBBPNGZEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.9251
PSA	91.67
MR	98.6226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.264
PM7_Total_Energy_ev	-4434.15498
PM7_Electronic_Energy_ev	-38517.89395
PM7_Dipole_Debye	2.58678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	364.75
PM7_COSMO_Volue_cubic_ang	448.21
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	3.4553611940298508
OPENEYE_Name	(1~{R},5~{R},8~{R},10~{R})-4,5-dihydroxy-10-isopropenyl-9,9-dimethyl-3-(3-methylbutanoyl)tricyclo[6.3.0.0^{1,5}]undec-3-ene-2,6-dione
SMILES	C1(=C(C2(C(=O)CC3C2(C1=O)CC(C3(C)C)C(=C)C)O)O)C(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)C1=C(O)[C@@]2([C@@]3(C1=O)C[C@@H](C([C@H]3CC2=O)(C)C)C(=C)C)O)C
InChI	1/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3
InChI_3D	1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1
AuxInfo	1/0/N:18,19,5,15,16,17,20,8,9,21,7,10,6,11,4,1,3,2,14,13,12,24,23,22,25,26/E:(1,2)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;d5;s4;;s7s9;s8;s2s4;s3s9s11s12;s10s11;s7;s14;s14;;;s6;s18s19s20;d3;d4;d6;s2;s12;s5;s5;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:;-.3061,-.9568,0;1.0046,.0045,0;.8132,-2.4987,0;1.5544,2.1491,0;-.5914,.8064,0;2.4657,1.7374,0;1.8167,-2.4987,0;1.6339,.0015,0;2.6391,-.004,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.3177,-.9528,0;2.9445,-.9619,0;3.278,2.3207,0;4.5471,-.259,0;3.811,-2.4823,0;-2.6885,1.5824,0;-3.5735,.4793,0;-1.5855,.6974,0;-2.5795,.5883,0;1.5898,.8154,0;.223,-3.3059,0;-.1888,1.7217,0;-1.968,-1.505,0;-.9073,-2.5712,0;1.5049,2.6467,0;1.1483,1.8575,0;2.3056,-2.6034,0;1.7641,-2.9959,0;1.1454,.1082,0;1.6889,.4985,0;3.1287,.0973,0;2.5312,-1.8438,0;3.5696,1.9146,0;2.9863,2.7268,0;3.6841,2.6124,0;4.3463,.1989,0;4.748,-.7169,0;5.005,-.0582,0;4.2454,-2.2347,0;3.3766,-2.7299,0;4.0586,-2.9167,0;-2.1915,1.6369,0;-3.1855,1.5279,0;-2.743,2.0794,0;-3.6281,.9764,0;-3.519,-.0177,0;-4.0706,.4248,0;-1.64,1.1944,0;-1.531,.2003,0;-2.525,.0913,0;-2.0698,-1.9946,0;-.8555,-3.0685,0;
Duplicates	ChEBI9698_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t0.sdf