CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193294 (106657)

Formula C₂₀H₁₈O₇

MW 370.36

InChIKey GGNFRQNGJUKIKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.7635

PSA 131.36

MR 100.894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.36691

PM7_Total_Energy_ev -4766.08575

PM7_Electronic_Energy_ev -35187.79882

PM7_Dipole_Debye 5.18649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 372.94

PM7_COSMO_Volue_cubic_ang 415.58

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.0566643703166547

OPENEYE_Name 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]chromen-4-one

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CO)O)O)O

Canonical_SMILES OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)/C

InChI 1/C20H18O7/c1-10(9-21)2-4-13-15(24)7-18-19(20(13)26)16(25)8-17(27-18)12-5-3-11(22)6-14(12)23/h2-3,5-8,21-24,26H,4,9H2,1H3

InChI_3D 1S/C20H18O7/c1-10(9-21)2-4-13-15(24)7-18-19(20(13)26)16(25)8-17(27-18)12-5-3-11(22)6-14(12)23/h2-3,5-8,21-24,26H,4,9H2,1H3/b10-2+

AuxInfo 1/0/N:18,16,2,19,1,4,3,13,20,17,9,5,7,11,10,15,14,8,6,12,27,23,25,24,21,26,22/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s13;;w16;s17;s7s16;s17;d15;s8s14;s9;s10;s11;s12;s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;/rC:5.2125,.9942,0;6.0797,1.4921,0;.868,1.5138,0;5.22,2.9993,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0879,2.4921,0;0,1.0057,0;4.344,2.5065,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-.8653,-.5013,0;-.8624,-2.5012,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9573,2.9863,0;-.8675,1.5031,0;3.4806,3.0111,0;.8675,-1.4978,0;.0043,-3,0;5.2105,.4942,0;6.5114,1.2398,0;.8678,2.0138,0;5.2241,3.4993,0;3.9084,-.2548,0;-2.164,-.7531,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.1118,-2.9346,0;-.613,-2.0679,0;6.9606,3.4863,0;-1.2998,1.2518,0;3.0463,2.7634,0;1.3004,-1.748,0;.0051,-3.5,0;

Duplicates ChEBI193294

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.sdf

Formula	C₂₀H₁₈O₇
MW	370.36
InChIKey	GGNFRQNGJUKIKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.7635
PSA	131.36
MR	100.894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.36691
PM7_Total_Energy_ev	-4766.08575
PM7_Electronic_Energy_ev	-35187.79882
PM7_Dipole_Debye	5.18649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	372.94
PM7_COSMO_Volue_cubic_ang	415.58
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.0566643703166547
OPENEYE_Name	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]chromen-4-one
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CO)O)O)O
Canonical_SMILES	OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)/C
InChI	1/C20H18O7/c1-10(9-21)2-4-13-15(24)7-18-19(20(13)26)16(25)8-17(27-18)12-5-3-11(22)6-14(12)23/h2-3,5-8,21-24,26H,4,9H2,1H3
InChI_3D	1S/C20H18O7/c1-10(9-21)2-4-13-15(24)7-18-19(20(13)26)16(25)8-17(27-18)12-5-3-11(22)6-14(12)23/h2-3,5-8,21-24,26H,4,9H2,1H3/b10-2+
AuxInfo	1/0/N:18,16,2,19,1,4,3,13,20,17,9,5,7,11,10,15,14,8,6,12,27,23,25,24,21,26,22/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s13;;w16;s17;s7s16;s17;d15;s8s14;s9;s10;s11;s12;s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;/rC:5.2125,.9942,0;6.0797,1.4921,0;.868,1.5138,0;5.22,2.9993,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0879,2.4921,0;0,1.0057,0;4.344,2.5065,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-.8653,-.5013,0;-.8624,-2.5012,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9573,2.9863,0;-.8675,1.5031,0;3.4806,3.0111,0;.8675,-1.4978,0;.0043,-3,0;5.2105,.4942,0;6.5114,1.2398,0;.8678,2.0138,0;5.2241,3.4993,0;3.9084,-.2548,0;-2.164,-.7531,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.1118,-2.9346,0;-.613,-2.0679,0;6.9606,3.4863,0;-1.2998,1.2518,0;3.0463,2.7634,0;1.3004,-1.748,0;.0051,-3.5,0;
Duplicates	ChEBI193294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193294.sdf