CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192687 (2535107)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey BLRXCPRMIXTVOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.4948

PSA 39.44

MR 88.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.09389

PM7_Total_Energy_ev -3461.89862

PM7_Electronic_Energy_ev -24441.85245

PM7_Dipole_Debye 4.78039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 331.04

PM7_COSMO_Volue_cubic_ang 363.62

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 3.061453413173653

OPENEYE_Name 7-isobutoxy-4-phenyl-chromen-2-one

SMILES c1ccc(cc1)c2c3ccc(cc3oc(=O)c2)OCC(C)C

Canonical_SMILES CC(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C

InChI 1/C19H18O3/c1-13(2)12-21-15-8-9-16-17(14-6-4-3-5-7-14)11-19(20)22-18(16)10-15/h3-11,13H,12H2,1-2H3

InChI_3D 1S/C19H18O3/c1-13(2)12-21-15-8-9-16-17(14-6-4-3-5-7-14)11-19(20)22-18(16)10-15/h3-11,13H,12H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,7,6,8,13,18,19,9,12,10,14,11,15,20,22,21/E:(1,2)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s10d13;s13;;;;s16s17s18;d15;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0992,1.3624,0;-3.4611,-.0047,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-2.6669,1.6137,0;-3.3505,1.7947,0;-3.5314,1.1111,0;-3.7124,.4276,0;-3.2098,-.4369,0;-3.8934,-.256,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.3453,.0657,0;

Duplicates CHEMBL5192687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	BLRXCPRMIXTVOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.4948
PSA	39.44
MR	88.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.09389
PM7_Total_Energy_ev	-3461.89862
PM7_Electronic_Energy_ev	-24441.85245
PM7_Dipole_Debye	4.78039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	331.04
PM7_COSMO_Volue_cubic_ang	363.62
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	3.061453413173653
OPENEYE_Name	7-isobutoxy-4-phenyl-chromen-2-one
SMILES	c1ccc(cc1)c2c3ccc(cc3oc(=O)c2)OCC(C)C
Canonical_SMILES	CC(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
InChI	1/C19H18O3/c1-13(2)12-21-15-8-9-16-17(14-6-4-3-5-7-14)11-19(20)22-18(16)10-15/h3-11,13H,12H2,1-2H3
InChI_3D	1S/C19H18O3/c1-13(2)12-21-15-8-9-16-17(14-6-4-3-5-7-14)11-19(20)22-18(16)10-15/h3-11,13H,12H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,7,6,8,13,18,19,9,12,10,14,11,15,20,22,21/E:(1,2)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s10d13;s13;;;;s16s17s18;d15;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0992,1.3624,0;-3.4611,-.0047,0;-1.732,1.0005,0;-2.5966,.4979,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-2.6669,1.6137,0;-3.3505,1.7947,0;-3.5314,1.1111,0;-3.7124,.4276,0;-3.2098,-.4369,0;-3.8934,-.256,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.3453,.0657,0;
Duplicates	CHEMBL5192687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192687.sdf