CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198413 (2541337)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey OOPYERHVFKWVPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 1.04

logP 2.2352

PSA 86.99

MR 71.8885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.81622

PM7_Total_Energy_ev -3480.41462

PM7_Electronic_Energy_ev -23064.40787

PM7_Dipole_Debye 3.93617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 266.54

PM7_COSMO_Volue_cubic_ang 290.3

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.5236123505976096

OPENEYE_Name 1,4,10-trihydroxy-8-methyl-6~{H}-benzo[c][1]benzoxepin-11-one

SMILES c1cc(c2c(c1O)C(=O)c3c(cc(cc3O)C)CO2)O

Canonical_SMILES Cc1cc2COc3c(C(=O)c2c(c1)O)c(O)ccc3O

InChI 1/C15H12O5/c1-7-4-8-6-20-15-10(17)3-2-9(16)13(15)14(19)12(8)11(18)5-7/h2-5,16-18H,6H2,1H3

InChI_3D 1S/C15H12O5/c1-7-4-8-6-20-15-10(17)3-2-9(16)13(15)14(19)12(8)11(18)5-7/h2-5,16-18H,6H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,14,8,7,10,11,12,5,6,13,9,18,19,20,16,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s5;s3d4;s6;s1d6;s2d9;s4d5;s5s6;s7;s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s18;s19;s20;/rC:.2313,-.9837,0;;4.9146,.7195,0;5.451,-.9405,0;3.7517,-.5772,0;1.9312,-.584,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;1.2003,-1.2778,0;.7377,.6898,0;4.4941,-1.2472,0;2.8446,-1.0154,0;3.3333,1.1944,0;6.6129,.3497,0;2.849,-2.0154,0;2.3292,1.193,0;1.4306,-2.2509,0;.5102,1.6636,0;4.2837,-2.2248,0;-.1333,-1.3258,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.2216,1.6818,0;3.7837,1.4116,0;6.7664,-.1262,0;6.4595,.8256,0;7.0888,.5032,0;1.9095,-2.3945,0;.0317,1.8085,0;4.6544,-2.5603,0;

Duplicates CHEMBL5198413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	OOPYERHVFKWVPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	1.04
logP	2.2352
PSA	86.99
MR	71.8885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.81622
PM7_Total_Energy_ev	-3480.41462
PM7_Electronic_Energy_ev	-23064.40787
PM7_Dipole_Debye	3.93617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	266.54
PM7_COSMO_Volue_cubic_ang	290.3
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.5236123505976096
OPENEYE_Name	1,4,10-trihydroxy-8-methyl-6~{H}-benzo[c][1]benzoxepin-11-one
SMILES	c1cc(c2c(c1O)C(=O)c3c(cc(cc3O)C)CO2)O
Canonical_SMILES	Cc1cc2COc3c(C(=O)c2c(c1)O)c(O)ccc3O
InChI	1/C15H12O5/c1-7-4-8-6-20-15-10(17)3-2-9(16)13(15)14(19)12(8)11(18)5-7/h2-5,16-18H,6H2,1H3
InChI_3D	1S/C15H12O5/c1-7-4-8-6-20-15-10(17)3-2-9(16)13(15)14(19)12(8)11(18)5-7/h2-5,16-18H,6H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,14,8,7,10,11,12,5,6,13,9,18,19,20,16,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s5;s3d4;s6;s1d6;s2d9;s4d5;s5s6;s7;s8;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s18;s19;s20;/rC:.2313,-.9837,0;;4.9146,.7195,0;5.451,-.9405,0;3.7517,-.5772,0;1.9312,-.584,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;1.2003,-1.2778,0;.7377,.6898,0;4.4941,-1.2472,0;2.8446,-1.0154,0;3.3333,1.1944,0;6.6129,.3497,0;2.849,-2.0154,0;2.3292,1.193,0;1.4306,-2.2509,0;.5102,1.6636,0;4.2837,-2.2248,0;-.1333,-1.3258,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.2216,1.6818,0;3.7837,1.4116,0;6.7664,-.1262,0;6.4595,.8256,0;7.0888,.5032,0;1.9095,-2.3945,0;.0317,1.8085,0;4.6544,-2.5603,0;
Duplicates	CHEMBL5198413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198413.sdf