CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199432_t0 (2542392)

Formula C₁₉H₁₄O₅

MW 322.32

InChIKey IDSNFKKWUSEDKA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.5498

PSA 84.58

MR 86.2193

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.44003

PM7_Total_Energy_ev -3997.25922

PM7_Electronic_Energy_ev -29361.32778

PM7_Dipole_Debye 7.44694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 311.83

PM7_COSMO_Volue_cubic_ang 359.73

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.506

PM7_Electronigativity_ev 5.506

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.959774817136886

OPENEYE_Name 8-hydroxy-1,6,6-trimethyl-naphtho[1,2-g]benzofuran-9,10,11-trione

SMILES c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)C(=O)C(=CC2(C)C)O

Canonical_SMILES OC1=CC(C)(C)c2c(C1=O)c1C(=O)C(=O)c3c(c1cc2)occ3C

InChI 1/C19H14O5/c1-8-7-24-18-9-4-5-10-14(13(9)17(23)16(22)12(8)18)15(21)11(20)6-19(10,2)3/h4-7,20H,1-3H3

InChI_3D 1S/C19H14O5/c1-8-7-24-18-9-4-5-10-14(13(9)17(23)16(22)12(8)18)15(21)11(20)6-19(10,2)3/h4-7,20H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,11,3,9,4,8,15,7,5,6,13,14,12,10,16,24,21,22,20,23/E:(2,3)/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s5;;s2d6;d3s7;s4d7;;s5;s6;s7s12;d11s13;s8s11;s9;s16;s16;d12;d13;d14;s3s10;s15;s1;s2;s3;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;0,1.0056,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;.8679,2.5135,0;3.4755,4.0237,0;6.0915,1.5061,0;-.8675,1.5031,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;-.4326,-.2506,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;-1.2998,1.2518,0;

Duplicates CHEMBL5199432_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.sdf

Formula	C₁₉H₁₄O₅
MW	322.32
InChIKey	IDSNFKKWUSEDKA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.5498
PSA	84.58
MR	86.2193
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.44003
PM7_Total_Energy_ev	-3997.25922
PM7_Electronic_Energy_ev	-29361.32778
PM7_Dipole_Debye	7.44694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	311.83
PM7_COSMO_Volue_cubic_ang	359.73
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.506
PM7_Electronigativity_ev	5.506
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.959774817136886
OPENEYE_Name	8-hydroxy-1,6,6-trimethyl-naphtho[1,2-g]benzofuran-9,10,11-trione
SMILES	c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)C(=O)C(=CC2(C)C)O
Canonical_SMILES	OC1=CC(C)(C)c2c(C1=O)c1C(=O)C(=O)c3c(c1cc2)occ3C
InChI	1/C19H14O5/c1-8-7-24-18-9-4-5-10-14(13(9)17(23)16(22)12(8)18)15(21)11(20)6-19(10,2)3/h4-7,20H,1-3H3
InChI_3D	1S/C19H14O5/c1-8-7-24-18-9-4-5-10-14(13(9)17(23)16(22)12(8)18)15(21)11(20)6-19(10,2)3/h4-7,20H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,11,3,9,4,8,15,7,5,6,13,14,12,10,16,24,21,22,20,23/E:(2,3)/rA:38nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s5;;s2d6;d3s7;s4d7;;s5;s6;s7s12;d11s13;s8s11;s9;s16;s16;d12;d13;d14;s3s10;s15;s1;s2;s3;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;;2.5967,2.5196,0;.8679,1.5135,0;3.4743,3.0237,0;0,1.0056,0;.8679,-.4977,0;5.2185,4.0279,0;1.9909,-1.8399,0;-.256,-1.8391,0;1.7301,3.0186,0;.8679,2.5135,0;3.4755,4.0237,0;6.0915,1.5061,0;-.8675,1.5031,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;-.4326,-.2506,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5199432_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t0.sdf