CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08602 (8216)

Formula C₁₅H₁₀F₂N₂OS

MW 304.32

InChIKey BFNBJSXMXXQLAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.3858

PSA 60.19

MR 78.977

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.26573

PM7_Total_Energy_ev -3752.54056

PM7_Electronic_Energy_ev -24492.90399

PM7_Dipole_Debye 2.53362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 286.08

PM7_COSMO_Volue_cubic_ang 323.37

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 3.003694865479348

OPENEYE_Name 3-(2,6-difluorophenyl)-2-methylsulfanyl-quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(c(n2)SC)c3c(cccc3F)F

Canonical_SMILES CSc1nc2ccccc2c(=O)n1c1c(F)cccc1F

InChI 1/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

InChI_3D 1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

AuxInfo 1/0/N:15,1,2,3,4,6,7,5,8,11,12,9,10,13,14,19,20,16,17,18,21/E:(6,7)(10,11)(16,17)/rA:31nCCCCCCCCCCCCCCCNNOFFSHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;;;s9d14;s10s13s14;d13;s11;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;/rC:;0,1.0056,0;6.0817,-1.4927,0;.8679,-.4977,0;.8679,1.5135,0;6.0759,-.4927,0;5.2126,-1.9978,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;5.2099,.0073,0;4.3377,-1.5029,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2084,1.0073,0;3.4732,-2.0054,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;6.5158,-1.7408,0;.8677,-.9977,0;.8679,2.0135,0;6.5082,-.2415,0;5.2155,-2.4978,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;

Duplicates DB08602

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.sdf

Formula	C₁₅H₁₀F₂N₂OS
MW	304.32
InChIKey	BFNBJSXMXXQLAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.3858
PSA	60.19
MR	78.977
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.26573
PM7_Total_Energy_ev	-3752.54056
PM7_Electronic_Energy_ev	-24492.90399
PM7_Dipole_Debye	2.53362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	286.08
PM7_COSMO_Volue_cubic_ang	323.37
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	3.003694865479348
OPENEYE_Name	3-(2,6-difluorophenyl)-2-methylsulfanyl-quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SC)c3c(cccc3F)F
Canonical_SMILES	CSc1nc2ccccc2c(=O)n1c1c(F)cccc1F
InChI	1/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChI_3D	1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
AuxInfo	1/0/N:15,1,2,3,4,6,7,5,8,11,12,9,10,13,14,19,20,16,17,18,21/E:(6,7)(10,11)(16,17)/rA:31nCCCCCCCCCCCCCCCNNOFFSHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;;;s9d14;s10s13s14;d13;s11;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;/rC:;0,1.0056,0;6.0817,-1.4927,0;.8679,-.4977,0;.8679,1.5135,0;6.0759,-.4927,0;5.2126,-1.9978,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;5.2099,.0073,0;4.3377,-1.5029,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2084,1.0073,0;3.4732,-2.0054,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;6.5158,-1.7408,0;.8677,-.9977,0;.8679,2.0135,0;6.5082,-.2415,0;5.2155,-2.4978,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;
Duplicates	DB08602
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08602.sdf