CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9698_t1 (4462)

Formula C₂₁H₂₇O₅

MW 359.44

InChIKey QVQXAPMCPMMMHF-PKRGLXRVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.9251

PSA 91.67

MR 98.6226

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.22258

PM7_Total_Energy_ev -4423.15546

PM7_Electronic_Energy_ev -38881.5328

PM7_Dipole_Debye 12.84901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.239

PM7_LUMO_Energy_ev 3.218

PM7_COSMO_Area_square_ang 348.55

PM7_COSMO_Volue_cubic_ang 448.9

PM7_Electron_Affinity_ev -3.218

PM7_Ionization_Energy_ev 5.239

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -1.0105

PM7_Electronigativity_ev 1.0105

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 0.12074142722005439

OPENEYE_Name (1~{Z})-1-[(1~{R},5~{S},8~{R},10~{R})-5-hydroxy-10-isopropenyl-9,9-dimethyl-2,4,6-trioxo-3-tricyclo[6.3.0.0^{1,5}]undecanylidene]-3-methyl-butan-1-olate

SMILES C1(=C(CC(C)C)[O-])C(=O)C2(C(=O)CC3C2(C1=O)CC(C3(C)C)C(=C)C)O

Canonical_SMILES CC(C/C(=C/1C(=O)[C@]23[C@](C1=O)(O)C(=O)C[C@@H]3C([C@H](C2)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/h10,12,14,22,26H,3,7-9H2,1-2,4-6H3/p-1/fC21H27O5/h22h/q-1

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/h10,12,14,22,26H,3,7-9H2,1-2,4-6H3/b16-13-/t12-,14-,20+,21+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w1;d5;s4;;s7s9;s8;s2s4;s3s9s11s12;s10s11;s7;s14;s14;;;s6;s18s19s20;d3;d4;s6;d2;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;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;-1.2558,-1.2701,0;-.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;-.8555,-3.0685,0;

Duplicates ChEBI9698_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.sdf

Formula	C₂₁H₂₇O₅
MW	359.44
InChIKey	QVQXAPMCPMMMHF-PKRGLXRVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.9251
PSA	91.67
MR	98.6226
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.22258
PM7_Total_Energy_ev	-4423.15546
PM7_Electronic_Energy_ev	-38881.5328
PM7_Dipole_Debye	12.84901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.239
PM7_LUMO_Energy_ev	3.218
PM7_COSMO_Area_square_ang	348.55
PM7_COSMO_Volue_cubic_ang	448.9
PM7_Electron_Affinity_ev	-3.218
PM7_Ionization_Energy_ev	5.239
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-1.0105
PM7_Electronigativity_ev	1.0105
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	0.12074142722005439
OPENEYE_Name	(1~{Z})-1-[(1~{R},5~{S},8~{R},10~{R})-5-hydroxy-10-isopropenyl-9,9-dimethyl-2,4,6-trioxo-3-tricyclo[6.3.0.0^{1,5}]undecanylidene]-3-methyl-butan-1-olate
SMILES	C1(=C(CC(C)C)[O-])C(=O)C2(C(=O)CC3C2(C1=O)CC(C3(C)C)C(=C)C)O
Canonical_SMILES	CC(C/C(=C/1C(=O)[C@]23[C@](C1=O)(O)C(=O)C[C@@H]3C([C@H](C2)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/h10,12,14,22,26H,3,7-9H2,1-2,4-6H3/p-1/fC21H27O5/h22h/q-1
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/h10,12,14,22,26H,3,7-9H2,1-2,4-6H3/b16-13-/t12-,14-,20+,21+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w1;d5;s4;;s7s9;s8;s2s4;s3s9s11s12;s10s11;s7;s14;s14;;;s6;s18s19s20;d3;d4;s6;d2;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;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;-1.2558,-1.2701,0;-.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;-.8555,-3.0685,0;
Duplicates	ChEBI9698_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9698_t1.sdf