CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199432_t1 (2542393)

Formula C₁₉H₁₄O₅

MW 322.32

InChIKey PQEKSKGVIDTRJL-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.0671

PSA 81.42

MR 85.3215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.23792

PM7_Total_Energy_ev -3997.40577

PM7_Electronic_Energy_ev -29449.56297

PM7_Dipole_Debye 9.20011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 309

PM7_COSMO_Volue_cubic_ang 360.2

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -5.568

PM7_Electronigativity_ev 5.568

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 4.056873069876995

OPENEYE_Name 1,6,6-trimethyl-7~{H}-naphtho[8,7-g]benzofuran-8,9,10,11-tetrone

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

Canonical_SMILES O=C1CC(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/h4-5,7H,6H2,1-3H3

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/h4-5,7H,6H2,1-3H3

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;s11s13;s8s11;s9;s16;s16;d12;d13;d14;s3s10;d15;s1;s2;s3;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;-.1701,-.4702,0;-.4925,.0863,0;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;

Duplicates CHEMBL5199432_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.sdf

Formula	C₁₉H₁₄O₅
MW	322.32
InChIKey	PQEKSKGVIDTRJL-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.0671
PSA	81.42
MR	85.3215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.23792
PM7_Total_Energy_ev	-3997.40577
PM7_Electronic_Energy_ev	-29449.56297
PM7_Dipole_Debye	9.20011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	309
PM7_COSMO_Volue_cubic_ang	360.2
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-5.568
PM7_Electronigativity_ev	5.568
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	4.056873069876995
OPENEYE_Name	1,6,6-trimethyl-7~{H}-naphtho[8,7-g]benzofuran-8,9,10,11-tetrone
SMILES	c1cc2c(c3c1-c4c(c(co4)C)C(=O)C3=O)C(=O)C(=O)CC2(C)C
Canonical_SMILES	O=C1CC(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/h4-5,7H,6H2,1-3H3
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/h4-5,7H,6H2,1-3H3
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;s11s13;s8s11;s9;s16;s16;d12;d13;d14;s3s10;d15;s1;s2;s3;s11;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;-.1701,-.4702,0;-.4925,.0863,0;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;
Duplicates	CHEMBL5199432_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199432_t1.sdf