CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185283 (99924)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey SHVBBRIPECWRKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.5766

PSA 131.36

MR 102.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.86193

PM7_Total_Energy_ev -4793.68849

PM7_Electronic_Energy_ev -37176.05448

PM7_Dipole_Debye 1.57646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 366.21

PM7_COSMO_Volue_cubic_ang 420.73

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 3.0496863087486683

OPENEYE_Name 5,7-dihydroxy-3-isopentyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)CCC(C)C

Canonical_SMILES CC(CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O)C

InChI 1/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3

InChI_3D 1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3

AuxInfo 1/0/N:16,17,19,18,1,2,4,3,20,5,10,15,11,8,9,7,6,14,12,13,25,26,23,24,21,27,22/E:(1,2)(5,6)(14,15)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s15;s18;s16s17s19;d14;s7s13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.5678,-2.3752,0;6.9348,-2.0129,0;4.3408,-.5059,0;5.2055,-1.0082,0;6.0702,-1.5105,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;5.1355,-2.1241,0;6.0002,-2.6264,0;5.3167,-2.8076,0;6.6837,-2.4452,0;7.186,-1.5805,0;7.3672,-2.264,0;4.0896,-.9383,0;4.5919,-.0736,0;4.9543,-1.4406,0;5.4566,-.5759,0;6.3213,-1.0782,0;5.4323,4.6252,0;8.0278,1.614,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.6067,3.874,0;

Duplicates ChEBI185283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	SHVBBRIPECWRKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.5766
PSA	131.36
MR	102.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.86193
PM7_Total_Energy_ev	-4793.68849
PM7_Electronic_Energy_ev	-37176.05448
PM7_Dipole_Debye	1.57646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	366.21
PM7_COSMO_Volue_cubic_ang	420.73
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	3.0496863087486683
OPENEYE_Name	5,7-dihydroxy-3-isopentyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)CCC(C)C
Canonical_SMILES	CC(CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O)C
InChI	1/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3
InChI_3D	1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3
AuxInfo	1/0/N:16,17,19,18,1,2,4,3,20,5,10,15,11,8,9,7,6,14,12,13,25,26,23,24,21,27,22/E:(1,2)(5,6)(14,15)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s15;s18;s16s17s19;d14;s7s13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.5678,-2.3752,0;6.9348,-2.0129,0;4.3408,-.5059,0;5.2055,-1.0082,0;6.0702,-1.5105,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;5.1355,-2.1241,0;6.0002,-2.6264,0;5.3167,-2.8076,0;6.6837,-2.4452,0;7.186,-1.5805,0;7.3672,-2.264,0;4.0896,-.9383,0;4.5919,-.0736,0;4.9543,-1.4406,0;5.4566,-.5759,0;6.3213,-1.0782,0;5.4323,4.6252,0;8.0278,1.614,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.6067,3.874,0;
Duplicates	ChEBI185283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185283.sdf