CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13708_s0 (11485)

Formula C₁₄H₁₂ClN₃O₃S

MW 337.78

InChIKey DBDTUXMDTSTPQZ-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 4.0894

PSA 109.67

MR 89.1643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.26999

PM7_Total_Energy_ev -3769.52829

PM7_Electronic_Energy_ev -25777.81474

PM7_Dipole_Debye 8.8204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 312.84

PM7_COSMO_Volue_cubic_ang 347.83

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.179130805321297

OPENEYE_Name (2~{R})-7-chloro-4-oxo-2-phenyl-2,3-dihydro-1~{H}-quinazoline-6-sulfonamide

SMILES c1ccc(cc1)C2Nc3cc(c(cc3C(=O)N2)S(=O)(=O)N)Cl

Canonical_SMILES O=C1N[C@@H](Nc2c1cc(c(c2)Cl)S(=O)(=O)N)c1ccccc1

InChI 1/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)/f/h18H,16H2

InChI_3D 1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,12,10,11,14,13,22,17,15,16,18,19,20,21/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:34cCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;s9;s10s14;s13s14;;d13;;;s11s17d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s17;/rC:4.7597,4.5415,0;5.4047,3.7773,0;3.7743,4.3707,0;5.0609,2.8327,0;3.4305,3.4261,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.9307,5.0113,0;5.897,3.8648,0;3.4535,4.7542,0;5.3834,2.4506,0;2.9379,3.3408,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-2.164,-.7532,0;

Duplicates DB13708_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.sdf

Formula	C₁₄H₁₂ClN₃O₃S
MW	337.78
InChIKey	DBDTUXMDTSTPQZ-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	4.0894
PSA	109.67
MR	89.1643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.26999
PM7_Total_Energy_ev	-3769.52829
PM7_Electronic_Energy_ev	-25777.81474
PM7_Dipole_Debye	8.8204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	312.84
PM7_COSMO_Volue_cubic_ang	347.83
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.179130805321297
OPENEYE_Name	(2~{R})-7-chloro-4-oxo-2-phenyl-2,3-dihydro-1~{H}-quinazoline-6-sulfonamide
SMILES	c1ccc(cc1)C2Nc3cc(c(cc3C(=O)N2)S(=O)(=O)N)Cl
Canonical_SMILES	O=C1N[C@@H](Nc2c1cc(c(c2)Cl)S(=O)(=O)N)c1ccccc1
InChI	1/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)/f/h18H,16H2
InChI_3D	1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,12,10,11,14,13,22,17,15,16,18,19,20,21/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:34cCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;s9;s10s14;s13s14;;d13;;;s11s17d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s17;/rC:4.7597,4.5415,0;5.4047,3.7773,0;3.7743,4.3707,0;5.0609,2.8327,0;3.4305,3.4261,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.9307,5.0113,0;5.897,3.8648,0;3.4535,4.7542,0;5.3834,2.4506,0;2.9379,3.3408,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-2.164,-.7532,0;
Duplicates	DB13708_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13708_s0.sdf