CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111219_s0 (12197)

Formula C₂₁H₁₆O₄

MW 332.35

InChIKey IZPZSLYHQNABBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.4777

PSA 69.92

MR 96.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.67351

PM7_Total_Energy_ev -3975.66982

PM7_Electronic_Energy_ev -29664.8556

PM7_Dipole_Debye 0.6589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 335.49

PM7_COSMO_Volue_cubic_ang 387.03

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.5188899902104747

OPENEYE_Name (2~{S})-2,3-bis(4-hydroxyphenyl)-2~{H}-chromen-7-ol

SMILES c1cc(ccc1C2=Cc3ccc(cc3OC2c4ccc(cc4)O)O)O

Canonical_SMILES Oc1ccc(cc1)C1=Cc2ccc(cc2O[C@H]1c1ccc(cc1)O)O

InChI 1/C21H16O4/c22-16-6-1-13(2-7-16)19-11-15-5-10-18(24)12-20(15)25-21(19)14-3-8-17(23)9-4-14/h1-12,21-24H

InChI_3D 1S/C21H16O4/c22-16-6-1-13(2-7-16)19-11-15-5-10-18(24)12-20(15)25-21(19)14-3-8-17(23)9-4-14/h1-12,21-24H/t21-/m0/s1

AuxInfo 1/0/N:1,2,4,5,3,6,7,9,10,8,19,11,12,14,13,16,17,18,20,15,21,23,24,25,22/E:(1,2)(3,4)(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s6d7;s9d10;s8d11;s13;s12d19;s14s20;s15s21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s23;s24;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;6.0759,-.5106,0;5.2044,-2.0109,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;6.0791,-1.5158,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.9438,-2.0181,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9696,.9156,0;7.3775,-1.7692,0;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates CHEMBL111219_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.sdf

Formula	C₂₁H₁₆O₄
MW	332.35
InChIKey	IZPZSLYHQNABBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.4777
PSA	69.92
MR	96.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.67351
PM7_Total_Energy_ev	-3975.66982
PM7_Electronic_Energy_ev	-29664.8556
PM7_Dipole_Debye	0.6589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	335.49
PM7_COSMO_Volue_cubic_ang	387.03
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.5188899902104747
OPENEYE_Name	(2~{S})-2,3-bis(4-hydroxyphenyl)-2~{H}-chromen-7-ol
SMILES	c1cc(ccc1C2=Cc3ccc(cc3OC2c4ccc(cc4)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C1=Cc2ccc(cc2O[C@H]1c1ccc(cc1)O)O
InChI	1/C21H16O4/c22-16-6-1-13(2-7-16)19-11-15-5-10-18(24)12-20(15)25-21(19)14-3-8-17(23)9-4-14/h1-12,21-24H
InChI_3D	1S/C21H16O4/c22-16-6-1-13(2-7-16)19-11-15-5-10-18(24)12-20(15)25-21(19)14-3-8-17(23)9-4-14/h1-12,21-24H/t21-/m0/s1
AuxInfo	1/0/N:1,2,4,5,3,6,7,9,10,8,19,11,12,14,13,16,17,18,20,15,21,23,24,25,22/E:(1,2)(3,4)(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s6d7;s9d10;s8d11;s13;s12d19;s14s20;s15s21;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s23;s24;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;6.0759,-.5106,0;5.2044,-2.0109,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;6.0791,-1.5158,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;6.9438,-2.0181,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9696,.9156,0;7.3775,-1.7692,0;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	CHEMBL111219_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111219_s0.sdf