CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00533 (564)

Formula C₁₇H₁₄O₄S

MW 314.36

InChIKey RZJQGNCSTQAWON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.6385

PSA 68.82

MR 83.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.09031

PM7_Total_Energy_ev -3633.89459

PM7_Electronic_Energy_ev -25138.69158

PM7_Dipole_Debye 3.8666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 310.49

PM7_COSMO_Volue_cubic_ang 351.54

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.587

PM7_Electronigativity_ev 5.587

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.7607914457831324

OPENEYE_Name 3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one

SMILES c1ccc(cc1)C2=C(COC2=O)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI_3D 1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,16,11,10,12,14,13,15,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;s13;s14;;d15;;;s15s16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;2.768,-2.4376,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9416,-4.057,0;-1.2577,1.2604,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;1.5638,1.3845,0;1.7697,.7476,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;

Duplicates DB00533

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.sdf

Formula	C₁₇H₁₄O₄S
MW	314.36
InChIKey	RZJQGNCSTQAWON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.6385
PSA	68.82
MR	83.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.09031
PM7_Total_Energy_ev	-3633.89459
PM7_Electronic_Energy_ev	-25138.69158
PM7_Dipole_Debye	3.8666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	310.49
PM7_COSMO_Volue_cubic_ang	351.54
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.587
PM7_Electronigativity_ev	5.587
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.7607914457831324
OPENEYE_Name	3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one
SMILES	c1ccc(cc1)C2=C(COC2=O)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI_3D	1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,16,11,10,12,14,13,15,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:22.6/rA:36nCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;s13;s14;;d15;;;s15s16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-1.0305,-1.4144,0;1.5883,-.8097,0;2.768,-2.4376,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9416,-4.057,0;-1.2577,1.2604,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;1.5638,1.3845,0;1.7697,.7476,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;
Duplicates	DB00533
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00533.sdf