CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191673 (2534008)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey DOKRMVDLGJSCQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.0251

PSA 85.22

MR 81.9883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.15771

PM7_Total_Energy_ev -4074.23787

PM7_Electronic_Energy_ev -29493.15667

PM7_Dipole_Debye 2.09737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 312.84

PM7_COSMO_Volue_cubic_ang 350.34

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.1128617079721645

OPENEYE_Name 10-hydroxy-8-(hydroxymethyl)-1,4-dimethoxy-6~{H}-benzo[c][1]benzoxepin-11-one

SMILES c1cc(c2c(c1OC)C(=O)c3c(cc(cc3O)CO)CO2)OC

Canonical_SMILES OCc1cc2COc3c(C(=O)c2c(c1)O)c(OC)ccc3OC

InChI 1/C17H16O6/c1-21-12-3-4-13(22-2)17-15(12)16(20)14-10(8-23-17)5-9(7-18)6-11(14)19/h3-6,18-19H,7-8H2,1-2H3

InChI_3D 1S/C17H16O6/c1-21-12-3-4-13(22-2)17-15(12)16(20)14-10(8-23-17)5-9(7-18)6-11(14)19/h3-6,18-19H,7-8H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,17,14,8,7,12,10,11,5,6,13,9,21,20,18,22,23,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s3d4;s6;s1d6;s2d9;s4d5;s5s6;s7;;;s8;d13;s9s14;s12;s17;s10s15;s11s16;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;/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;.7029,-2.9369,0;1.2398,2.3475,0;6.6129,.3497,0;2.849,-2.0154,0;2.3292,1.193,0;4.2837,-2.2248,0;7.5647,.6566,0;1.4306,-2.2509,0;.5102,1.6636,0;-.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;.3599,-2.5731,0;.3391,-3.2799,0;1.0459,-3.3007,0;1.5817,1.9827,0;.8978,2.7123,0;1.6045,2.6894,0;6.4595,.8256,0;6.7664,-.1262,0;4.6544,-2.5603,0;7.6697,1.1454,0;

Duplicates CHEMBL5191673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	DOKRMVDLGJSCQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.0251
PSA	85.22
MR	81.9883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.15771
PM7_Total_Energy_ev	-4074.23787
PM7_Electronic_Energy_ev	-29493.15667
PM7_Dipole_Debye	2.09737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	312.84
PM7_COSMO_Volue_cubic_ang	350.34
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.1128617079721645
OPENEYE_Name	10-hydroxy-8-(hydroxymethyl)-1,4-dimethoxy-6~{H}-benzo[c][1]benzoxepin-11-one
SMILES	c1cc(c2c(c1OC)C(=O)c3c(cc(cc3O)CO)CO2)OC
Canonical_SMILES	OCc1cc2COc3c(C(=O)c2c(c1)O)c(OC)ccc3OC
InChI	1/C17H16O6/c1-21-12-3-4-13(22-2)17-15(12)16(20)14-10(8-23-17)5-9(7-18)6-11(14)19/h3-6,18-19H,7-8H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-12-3-4-13(22-2)17-15(12)16(20)14-10(8-23-17)5-9(7-18)6-11(14)19/h3-6,18-19H,7-8H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,17,14,8,7,12,10,11,5,6,13,9,21,20,18,22,23,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s3d4;s6;s1d6;s2d9;s4d5;s5s6;s7;;;s8;d13;s9s14;s12;s17;s10s15;s11s16;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;/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;.7029,-2.9369,0;1.2398,2.3475,0;6.6129,.3497,0;2.849,-2.0154,0;2.3292,1.193,0;4.2837,-2.2248,0;7.5647,.6566,0;1.4306,-2.2509,0;.5102,1.6636,0;-.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;.3599,-2.5731,0;.3391,-3.2799,0;1.0459,-3.3007,0;1.5817,1.9827,0;.8978,2.7123,0;1.6045,2.6894,0;6.4595,.8256,0;6.7664,-.1262,0;4.6544,-2.5603,0;7.6697,1.1454,0;
Duplicates	CHEMBL5191673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191673.sdf