CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188205 (2530160)

Formula C₂₁H₁₄O₅

MW 346.34

InChIKey LBDQNTWEWLEKCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.2438

PSA 90.9

MR 99.425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.84774

PM7_Total_Energy_ev -4243.61409

PM7_Electronic_Energy_ev -32012.42873

PM7_Dipole_Debye 7.62861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 336.77

PM7_COSMO_Volue_cubic_ang 387.56

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.2105730599532833

OPENEYE_Name 5,6,7-trihydroxy-2,8-diphenyl-chromen-4-one

SMILES c1ccc(cc1)c2c3c(c(c(c2O)O)O)c(=O)cc(o3)c4ccccc4

Canonical_SMILES Oc1c(c2ccccc2)c2oc(cc(=O)c2c(c1O)O)c1ccccc1

InChI 1/C21H14O5/c22-14-11-15(12-7-3-1-4-8-12)26-21-16(13-9-5-2-6-10-13)18(23)20(25)19(24)17(14)21/h1-11,23-25H

InChI_3D 1S/C21H14O5/c22-14-11-15(12-7-3-1-4-8-12)26-21-16(13-9-5-2-6-10-13)18(23)20(25)19(24)17(14)21/h1-11,23-25H

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,19,13,11,21,20,12,14,16,17,18,15,22,24,25,26,23/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s11;d9s10;;d12s14;s12;d14;d16s17;;s13d19;s14s19;d21;s15s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s24;s25;s26;/rC:.8669,4.5242,0;6.088,2.5025,0;1.7346,4.027,0;-.0004,4.0264,0;6.0886,1.5025,0;5.2246,3.0071,0;1.735,3.0218,0;0,3.0212,0;5.2169,1.0019,0;4.3529,2.5065,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;.8668,5.0242,0;6.5216,2.7515,0;2.1672,4.2778,0;-.4331,4.2769,0;6.5213,1.2521,0;5.2265,3.507,0;2.1688,2.7732,0;-.4337,2.7723,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates CHEMBL5188205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.sdf

Formula	C₂₁H₁₄O₅
MW	346.34
InChIKey	LBDQNTWEWLEKCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.2438
PSA	90.9
MR	99.425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.84774
PM7_Total_Energy_ev	-4243.61409
PM7_Electronic_Energy_ev	-32012.42873
PM7_Dipole_Debye	7.62861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	336.77
PM7_COSMO_Volue_cubic_ang	387.56
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.2105730599532833
OPENEYE_Name	5,6,7-trihydroxy-2,8-diphenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c3c(c(c(c2O)O)O)c(=O)cc(o3)c4ccccc4
Canonical_SMILES	Oc1c(c2ccccc2)c2oc(cc(=O)c2c(c1O)O)c1ccccc1
InChI	1/C21H14O5/c22-14-11-15(12-7-3-1-4-8-12)26-21-16(13-9-5-2-6-10-13)18(23)20(25)19(24)17(14)21/h1-11,23-25H
InChI_3D	1S/C21H14O5/c22-14-11-15(12-7-3-1-4-8-12)26-21-16(13-9-5-2-6-10-13)18(23)20(25)19(24)17(14)21/h1-11,23-25H
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,19,13,11,21,20,12,14,16,17,18,15,22,24,25,26,23/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s11;d9s10;;d12s14;s12;d14;d16s17;;s13d19;s14s19;d21;s15s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s24;s25;s26;/rC:.8669,4.5242,0;6.088,2.5025,0;1.7346,4.027,0;-.0004,4.0264,0;6.0886,1.5025,0;5.2246,3.0071,0;1.735,3.0218,0;0,3.0212,0;5.2169,1.0019,0;4.3529,2.5065,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;.8668,5.0242,0;6.5216,2.7515,0;2.1672,4.2778,0;-.4331,4.2769,0;6.5213,1.2521,0;5.2265,3.507,0;2.1688,2.7732,0;-.4337,2.7723,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5188205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188205.sdf