CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199055 (2541998)

Formula C₁₈H₁₉N₃O₃S₂

MW 389.49

InChIKey FONDQFJKIULAHB-SDRQFZCRNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.1797

PSA 128.73

MR 104.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.1963

PM7_Total_Energy_ev -4265.48751

PM7_Electronic_Energy_ev -34770.18002

PM7_Dipole_Debye 3.04706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 350.16

PM7_COSMO_Volue_cubic_ang 443.24

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.0796910477619406

OPENEYE_Name 4-[2-(2-ethylsulfanyl-4-oxo-quinazolin-3-yl)ethyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC)CCc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES CCSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H19N3O3S2/c1-2-25-18-20-16-6-4-3-5-15(16)17(22)21(18)12-11-13-7-9-14(10-8-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C18H19N3O3S2/c1-2-25-18-20-16-6-4-3-5-15(16)17(22)21(18)12-11-13-7-9-14(10-8-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H2,19,23,24)

AuxInfo 1/1/N:15,18,1,2,3,6,4,5,7,8,16,17,10,12,9,11,13,14,21,19,20,22,23,24,25,26/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10;s16;s15;s11d14;s13s14s17;;d13;;;s14s18;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3408,-.4978,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;2.6037,-1.4989,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;3.8387,3.508,0;4.8387,3.5083,0;4.3386,4.0082,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;4.8391,2.5083,0;3.8391,2.508,0;9.5457,-4.0034,0;9.9788,-3.2534,0;

Duplicates CHEMBL5199055

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.sdf

Formula	C₁₈H₁₉N₃O₃S₂
MW	389.49
InChIKey	FONDQFJKIULAHB-SDRQFZCRNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.1797
PSA	128.73
MR	104.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.1963
PM7_Total_Energy_ev	-4265.48751
PM7_Electronic_Energy_ev	-34770.18002
PM7_Dipole_Debye	3.04706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	350.16
PM7_COSMO_Volue_cubic_ang	443.24
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.0796910477619406
OPENEYE_Name	4-[2-(2-ethylsulfanyl-4-oxo-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC)CCc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	CCSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H19N3O3S2/c1-2-25-18-20-16-6-4-3-5-15(16)17(22)21(18)12-11-13-7-9-14(10-8-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C18H19N3O3S2/c1-2-25-18-20-16-6-4-3-5-15(16)17(22)21(18)12-11-13-7-9-14(10-8-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H2,19,23,24)
AuxInfo	1/1/N:15,18,1,2,3,6,4,5,7,8,16,17,10,12,9,11,13,14,21,19,20,22,23,24,25,26/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10;s16;s15;s11d14;s13s14s17;;d13;;;s14s18;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3408,-.4978,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;2.6037,-1.4989,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;3.8387,3.508,0;4.8387,3.5083,0;4.3386,4.0082,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;4.8391,2.5083,0;3.8391,2.508,0;9.5457,-4.0034,0;9.9788,-3.2534,0;
Duplicates	CHEMBL5199055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199055.sdf