CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00524_s0 (557)

Formula C₁₆H₁₆ClN₃O₃S

MW 365.83

InChIKey AQCHWTWZEMGIFD-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.6982

PSA 100.88

MR 99.5896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.50466

PM7_Total_Energy_ev -4069.53402

PM7_Electronic_Energy_ev -30678.91529

PM7_Dipole_Debye 7.97261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 337.41

PM7_COSMO_Volue_cubic_ang 392.15

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.099394149065307

OPENEYE_Name (2~{R})-7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

SMILES c1ccc(c(c1)C)N2C(=O)c3cc(c(cc3NC2C)Cl)S(=O)(=O)N

Canonical_SMILES C[C@@H]1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N

InChI 1/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/f/h18H2

InChI_3D 1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/t10-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,8,14,7,12,10,9,11,13,24,19,17,18,20,21,22,23/E:(22,23)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;d6s7;s5;s6d11;s7;;s8;s14;s10s14;s9s13s14;;d13;;;s11s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s19;s19;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;4.9961,-1.8779,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.8637,-.3754,0;4.9903,-.8728,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.8668,.6245,0;3.8155,1.9476,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.364,-1.3666,0;-1.3666,.364,0;-.8653,-.5013,0;-.8675,1.5031,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;4.5638,-2.1292,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;5.3668,.6261,0;6.3668,.623,0;5.8683,1.1245,0;3.3457,2.1186,0;4.2854,1.7766,0;3.9866,2.4174,0;2.5998,2.0123,0;-1.7299,-1.5025,0;-2.164,-.7532,0;

Duplicates DB00524_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.sdf

Formula	C₁₆H₁₆ClN₃O₃S
MW	365.83
InChIKey	AQCHWTWZEMGIFD-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.6982
PSA	100.88
MR	99.5896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.50466
PM7_Total_Energy_ev	-4069.53402
PM7_Electronic_Energy_ev	-30678.91529
PM7_Dipole_Debye	7.97261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	337.41
PM7_COSMO_Volue_cubic_ang	392.15
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.099394149065307
OPENEYE_Name	(2~{R})-7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILES	c1ccc(c(c1)C)N2C(=O)c3cc(c(cc3NC2C)Cl)S(=O)(=O)N
Canonical_SMILES	C[C@@H]1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N
InChI	1/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/f/h18H2
InChI_3D	1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/t10-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,8,14,7,12,10,9,11,13,24,19,17,18,20,21,22,23/E:(22,23)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;d6s7;s5;s6d11;s7;;s8;s14;s10s14;s9s13s14;;d13;;;s11s19d21d22;s12;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s19;s19;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;4.9961,-1.8779,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.8637,-.3754,0;4.9903,-.8728,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.8668,.6245,0;3.8155,1.9476,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.364,-1.3666,0;-1.3666,.364,0;-.8653,-.5013,0;-.8675,1.5031,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;4.5638,-2.1292,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;5.3668,.6261,0;6.3668,.623,0;5.8683,1.1245,0;3.3457,2.1186,0;4.2854,1.7766,0;3.9866,2.4174,0;2.5998,2.0123,0;-1.7299,-1.5025,0;-2.164,-.7532,0;
Duplicates	DB00524_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00524_s0.sdf