CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178984 (95041)

Formula C₂₃H₂₂O₅

MW 378.42

InChIKey SDKLJUCURHMDBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.0503

PSA 79.9

MR 111.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.76997

PM7_Total_Energy_ev -4598.36288

PM7_Electronic_Energy_ev -37461.94272

PM7_Dipole_Debye 2.99757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 383.09

PM7_COSMO_Volue_cubic_ang 439.4

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 3.0759058022460306

OPENEYE_Name 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

SMILES c1cc(c(c2c1oc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C

InChI 1/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3

InChI_3D 1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3

AuxInfo 1/0/N:19,20,21,22,16,23,2,1,13,14,3,17,7,5,11,8,9,10,4,6,12,15,18,27,28,24,25,26/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s1d4;d3s5;s3d6;s2d7;d5s6;s5;d13;s4s6;;d16;s14;s17;s17;s18;s18;s7s16;d15;s8s10;s9s18;s11;s12;s1;s2;s3;s13;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:.8679,1.5134,0;0,1.0056,0;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;.8679,-.4978,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;;4.3422,-.5012,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;.867,-3.2478,0;1.7329,-3.7481,0;6.958,.9998,0;2.5991,-3.2484,0;1.7326,-4.7481,0;7.5668,2.6405,0;8.6797,.6863,0;.8673,-2.2478,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8653,-.5012,0;4.3423,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;.4339,-3.4977,0;2.3492,-2.8153,0;2.8489,-3.6815,0;3.0322,-2.9985,0;1.2326,-4.7479,0;2.2326,-4.7482,0;1.7324,-5.2481,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;.3673,-2.2476,0;1.3673,-2.248,0;-.8646,-1.0012,0;4.7754,-1.7511,0;

Duplicates ChEBI178984

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.sdf

Formula	C₂₃H₂₂O₅
MW	378.42
InChIKey	SDKLJUCURHMDBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.0503
PSA	79.9
MR	111.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.76997
PM7_Total_Energy_ev	-4598.36288
PM7_Electronic_Energy_ev	-37461.94272
PM7_Dipole_Debye	2.99757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	383.09
PM7_COSMO_Volue_cubic_ang	439.4
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	3.0759058022460306
OPENEYE_Name	5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
SMILES	c1cc(c(c2c1oc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C
InChI	1/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
InChI_3D	1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
AuxInfo	1/0/N:19,20,21,22,16,23,2,1,13,14,3,17,7,5,11,8,9,10,4,6,12,15,18,27,28,24,25,26/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s1d4;d3s5;s3d6;s2d7;d5s6;s5;d13;s4s6;;d16;s14;s17;s17;s18;s18;s7s16;d15;s8s10;s9s18;s11;s12;s1;s2;s3;s13;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:.8679,1.5134,0;0,1.0056,0;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;.8679,-.4978,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;;4.3422,-.5012,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;.867,-3.2478,0;1.7329,-3.7481,0;6.958,.9998,0;2.5991,-3.2484,0;1.7326,-4.7481,0;7.5668,2.6405,0;8.6797,.6863,0;.8673,-2.2478,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8653,-.5012,0;4.3423,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;.4339,-3.4977,0;2.3492,-2.8153,0;2.8489,-3.6815,0;3.0322,-2.9985,0;1.2326,-4.7479,0;2.2326,-4.7482,0;1.7324,-5.2481,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;.3673,-2.2476,0;1.3673,-2.248,0;-.8646,-1.0012,0;4.7754,-1.7511,0;
Duplicates	ChEBI178984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178984.sdf