CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188402 (2530377)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey RPSQKVZJOPPKAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0446

PSA 56.51

MR 94.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.31308

PM7_Total_Energy_ev -3879.67345

PM7_Electronic_Energy_ev -27905.18316

PM7_Dipole_Debye 7.87578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 356.61

PM7_COSMO_Volue_cubic_ang 383.46

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.1814294309350712

OPENEYE_Name 8-acetonyloxy-6-methyl-3-(p-tolyl)chromen-2-one

SMILES c1cc(ccc1c2cc3cc(cc(c3oc2=O)OCC(=O)C)C)C

Canonical_SMILES CC(=O)COc1cc(C)cc2c1oc(=O)c(c2)c1ccc(cc1)C

InChI 1/C20H18O4/c1-12-4-6-15(7-5-12)17-10-16-8-13(2)9-18(23-11-14(3)21)19(16)24-20(17)22/h4-10H,11H2,1-3H3

InChI_3D 1S/C20H18O4/c1-12-4-6-15(7-5-12)17-10-16-8-13(2)9-18(23-11-14(3)21)19(16)24-20(17)22/h4-10H,11H2,1-3H3

AuxInfo 1/0/N:17,18,19,3,4,1,2,5,6,13,20,9,10,16,7,8,14,12,11,15,22,21,24,23/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5d6;s8;s6d11;s8;s7d13;s14;;s9;s10;s16;s16;d15;d16;s11s15;s12s20;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;0,1.0057,0;4.3408,-.5059,0;1.736,-.0012,0;6.0791,-1.5158,0;;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;6.9438,-2.0181,0;-1.5143,-.8772,0;-.8651,4.5132,0;.0014,3.0135,0;4.3446,1.5014,0;-1.7306,3.0129,0;2.6052,1.5109,0;.8676,2.5138,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.195,-1.5857,0;6.6927,-2.4504,0;7.3762,-2.2692,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.3651,4.513,0;-.3651,4.5134,0;-.8653,5.0132,0;-.2484,2.5804,0;.2513,3.4466,0;

Duplicates CHEMBL5188402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	RPSQKVZJOPPKAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0446
PSA	56.51
MR	94.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.31308
PM7_Total_Energy_ev	-3879.67345
PM7_Electronic_Energy_ev	-27905.18316
PM7_Dipole_Debye	7.87578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	356.61
PM7_COSMO_Volue_cubic_ang	383.46
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.1814294309350712
OPENEYE_Name	8-acetonyloxy-6-methyl-3-(p-tolyl)chromen-2-one
SMILES	c1cc(ccc1c2cc3cc(cc(c3oc2=O)OCC(=O)C)C)C
Canonical_SMILES	CC(=O)COc1cc(C)cc2c1oc(=O)c(c2)c1ccc(cc1)C
InChI	1/C20H18O4/c1-12-4-6-15(7-5-12)17-10-16-8-13(2)9-18(23-11-14(3)21)19(16)24-20(17)22/h4-10H,11H2,1-3H3
InChI_3D	1S/C20H18O4/c1-12-4-6-15(7-5-12)17-10-16-8-13(2)9-18(23-11-14(3)21)19(16)24-20(17)22/h4-10H,11H2,1-3H3
AuxInfo	1/0/N:17,18,19,3,4,1,2,5,6,13,20,9,10,16,7,8,14,12,11,15,22,21,24,23/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5d6;s8;s6d11;s8;s7d13;s14;;s9;s10;s16;s16;d15;d16;s11s15;s12s20;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;0,1.0057,0;4.3408,-.5059,0;1.736,-.0012,0;6.0791,-1.5158,0;;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;6.9438,-2.0181,0;-1.5143,-.8772,0;-.8651,4.5132,0;.0014,3.0135,0;4.3446,1.5014,0;-1.7306,3.0129,0;2.6052,1.5109,0;.8676,2.5138,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.195,-1.5857,0;6.6927,-2.4504,0;7.3762,-2.2692,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.3651,4.513,0;-.3651,4.5134,0;-.8653,5.0132,0;-.2484,2.5804,0;.2513,3.4466,0;
Duplicates	CHEMBL5188402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188402.sdf