CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187754 (2529691)

Formula C₁₉H₁₂O₃S

MW 320.36

InChIKey KZRLAXPTVBVXIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.8941

PSA 78.68

MR 93.256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.68503

PM7_Total_Energy_ev -3557.14974

PM7_Electronic_Energy_ev -24662.48673

PM7_Dipole_Debye 5.00677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 325.44

PM7_COSMO_Volue_cubic_ang 357.15

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.226350037234703

OPENEYE_Name 5-hydroxy-2-phenyl-7-(3-thienyl)chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccsc4

Canonical_SMILES O=c1cc(oc2c1c(O)cc(c2)c1cscc1)c1ccccc1

InChI 1/C19H12O3S/c20-15-8-14(13-6-7-23-11-13)9-18-19(15)16(21)10-17(22-18)12-4-2-1-3-5-12/h1-11,20H

InChI_3D 1S/C19H12O3S/c20-15-8-14(13-6-7-23-11-13)9-18-19(15)16(21)10-17(22-18)12-4-2-1-3-5-12/h1-11,20H

AuxInfo 1/0/N:1,2,3,4,5,6,9,8,7,17,10,13,11,12,16,19,18,15,14,22,20,21,23/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;;s6d10;d7s8s11;d4s5;;s7d14;d8s14;;s13d17;s14s17;d19;s15s18;s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;-1.7807,1.0919,0;.868,1.5138,0;;-2.451,1.834,0;-.974,2.499,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.9574,2.7041,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-1.8833,.6025,0;.8678,2.0138,0;-.4327,-.2506,0;-2.948,1.7794,0;-.6034,2.8346,0;3.9084,-.2548,0;1.3004,-1.748,0;

Duplicates CHEMBL5187754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.sdf

Formula	C₁₉H₁₂O₃S
MW	320.36
InChIKey	KZRLAXPTVBVXIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.8941
PSA	78.68
MR	93.256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.68503
PM7_Total_Energy_ev	-3557.14974
PM7_Electronic_Energy_ev	-24662.48673
PM7_Dipole_Debye	5.00677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	325.44
PM7_COSMO_Volue_cubic_ang	357.15
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.226350037234703
OPENEYE_Name	5-hydroxy-2-phenyl-7-(3-thienyl)chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccsc4
Canonical_SMILES	O=c1cc(oc2c1c(O)cc(c2)c1cscc1)c1ccccc1
InChI	1/C19H12O3S/c20-15-8-14(13-6-7-23-11-13)9-18-19(15)16(21)10-17(22-18)12-4-2-1-3-5-12/h1-11,20H
InChI_3D	1S/C19H12O3S/c20-15-8-14(13-6-7-23-11-13)9-18-19(15)16(21)10-17(22-18)12-4-2-1-3-5-12/h1-11,20H
AuxInfo	1/0/N:1,2,3,4,5,6,9,8,7,17,10,13,11,12,16,19,18,15,14,22,20,21,23/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;;s6d10;d7s8s11;d4s5;;s7d14;d8s14;;s13d17;s14s17;d19;s15s18;s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;-1.7807,1.0919,0;.868,1.5138,0;;-2.451,1.834,0;-.974,2.499,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.9574,2.7041,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-1.8833,.6025,0;.8678,2.0138,0;-.4327,-.2506,0;-2.948,1.7794,0;-.6034,2.8346,0;3.9084,-.2548,0;1.3004,-1.748,0;
Duplicates	CHEMBL5187754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187754.sdf