CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185818 (2527621)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey IINNRRFMPMUVOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 2.2052

PSA 90.9

MR 76.3778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.53375

PM7_Total_Energy_ev -3534.52801

PM7_Electronic_Energy_ev -23483.58605

PM7_Dipole_Debye 5.77656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 295.24

PM7_COSMO_Volue_cubic_ang 321.02

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.9366076250753466

OPENEYE_Name 5,7-dihydroxy-2-(hydroxymethyl)-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c2c(c(c(c1O)CC=C(C)C)O)c(=O)cc(o2)CO

Canonical_SMILES OCc1cc(=O)c2c(o1)cc(c(c2O)CC=C(C)C)O

InChI 1/C15H16O5/c1-8(2)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(7-16)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3

InChI_3D 1S/C15H16O5/c1-8(2)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(7-16)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3

AuxInfo 1/0/N:12,13,10,14,7,1,15,11,9,3,5,8,4,2,6,20,18,16,19,17/E:(1,2)/rA:36nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;;d10;s11;s11;s3s10;s9;d8;s4s9;s5;s6;s15;s1;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2118,1.9994,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0956,1.935,0;4.5936,1.0678,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2129,2.4994,0;

Duplicates CHEMBL5185818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	IINNRRFMPMUVOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	2.2052
PSA	90.9
MR	76.3778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.53375
PM7_Total_Energy_ev	-3534.52801
PM7_Electronic_Energy_ev	-23483.58605
PM7_Dipole_Debye	5.77656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	295.24
PM7_COSMO_Volue_cubic_ang	321.02
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.9366076250753466
OPENEYE_Name	5,7-dihydroxy-2-(hydroxymethyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c2c(c(c(c1O)CC=C(C)C)O)c(=O)cc(o2)CO
Canonical_SMILES	OCc1cc(=O)c2c(o1)cc(c(c2O)CC=C(C)C)O
InChI	1/C15H16O5/c1-8(2)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(7-16)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3
InChI_3D	1S/C15H16O5/c1-8(2)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(7-16)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3
AuxInfo	1/0/N:12,13,10,14,7,1,15,11,9,3,5,8,4,2,6,20,18,16,19,17/E:(1,2)/rA:36nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;;d10;s11;s11;s3s10;s9;d8;s4s9;s5;s6;s15;s1;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2118,1.9994,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0956,1.935,0;4.5936,1.0678,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2129,2.4994,0;
Duplicates	CHEMBL5185818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185818.sdf