CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106638 (7019)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey HVCPSCZOMNIYMD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.9002

PSA 72.83

MR 65.9603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.6514

PM7_Total_Energy_ev -3357.08952

PM7_Electronic_Energy_ev -21493.69083

PM7_Dipole_Debye 5.20588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 259.75

PM7_COSMO_Volue_cubic_ang 287.55

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.2945149919960595

OPENEYE_Name 8,8-dimethyl-5-oxo-benzo[f][1,3]benzodioxole-6-carboxylic acid

SMILES c1c2c(cc3c1OCO3)C(C=C(C2=O)C(=O)O)(C)C

Canonical_SMILES OC(=O)C1=CC(C)(C)c2c(C1=O)cc1c(c2)OCO1

InChI 1/C14H12O5/c1-14(2)5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,6H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H12O5/c1-14(2)5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,6H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:13,14,1,2,7,11,3,9,4,5,6,8,10,12,15,16,19,17,18/E:(1,2)(16,17)/F:13,14,1,2,7,11,3,9,4,5,6,8,10,12,15,19,16,17,18/E:(1,2)/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;s4s7;s12;s12;d8;d10;s5s11;s6s11;s10;s1;s2;s7;s11;s11;s13;s13;s13;s14;s14;s14;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.8679,.5078,0;-.2595,1.8462,0;1.5122,1.2726,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;-.8639,-2.5069,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;-.6419,1.5241,0;.1229,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9504,0;-1.2966,-2.7575,0;

Duplicates CHEMBL106638

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	HVCPSCZOMNIYMD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.9002
PSA	72.83
MR	65.9603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.6514
PM7_Total_Energy_ev	-3357.08952
PM7_Electronic_Energy_ev	-21493.69083
PM7_Dipole_Debye	5.20588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	259.75
PM7_COSMO_Volue_cubic_ang	287.55
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.2945149919960595
OPENEYE_Name	8,8-dimethyl-5-oxo-benzo[f][1,3]benzodioxole-6-carboxylic acid
SMILES	c1c2c(cc3c1OCO3)C(C=C(C2=O)C(=O)O)(C)C
Canonical_SMILES	OC(=O)C1=CC(C)(C)c2c(C1=O)cc1c(c2)OCO1
InChI	1/C14H12O5/c1-14(2)5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,6H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12O5/c1-14(2)5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,6H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:13,14,1,2,7,11,3,9,4,5,6,8,10,12,15,16,19,17,18/E:(1,2)(16,17)/F:13,14,1,2,7,11,3,9,4,5,6,8,10,12,15,19,16,17,18/E:(1,2)/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;s4s7;s12;s12;d8;d10;s5s11;s6s11;s10;s1;s2;s7;s11;s11;s13;s13;s13;s14;s14;s14;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.8679,.5078,0;-.2595,1.8462,0;1.5122,1.2726,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;-.8639,-2.5069,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;-.6419,1.5241,0;.1229,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9504,0;-1.2966,-2.7575,0;
Duplicates	CHEMBL106638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106638.sdf