CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00695 (770)

Formula C₁₂H₁₁ClN₂O₅S

MW 330.74

InChIKey ZZUFCTLCJUWOSV-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 3.7448

PSA 131.01

MR 75.4644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.49489

PM7_Total_Energy_ev -3914.281

PM7_Electronic_Energy_ev -25099.16743

PM7_Dipole_Debye 5.01517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 306.66

PM7_COSMO_Volue_cubic_ang 335.14

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.293727072633896

OPENEYE_Name 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid

SMILES c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl

Canonical_SMILES OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N

InChI 1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2

InChI_3D 1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

AuxInfo 1/1/N:1,2,5,3,4,12,10,6,9,7,8,11,21,13,14,15,19,16,17,18,20/E:(16,17)(18,19)/F:1,2,5,3,4,12,10,6,9,7,8,11,21,13,14,19,15,16,17,18,20/E:(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;s10;;s7s12;d11;;;s5s10;s11;s8s13d16d17;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s19;/rC:;1.0015,0,0;5.6556,.5364,0;3.7495,-.0862,0;-.3065,.9518,0;4.9104,1.2033,0;3.9585,.897,0;5.4466,-.4469,0;4.4926,-.7632,0;1.3133,.9518,0;5.1183,2.1815,0;2.2648,1.2595,0;6.9369,-1.7807,0;3.2163,1.5672,0;6.0694,2.4905,0;6.8587,-.3686,0;5.5249,-1.8589,0;.5008,1.5426,0;4.3751,2.8506,0;6.1918,-1.1138,0;4.2847,-1.7413,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1309,.6916,0;3.2736,-.2394,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;7.412,-1.6248,0;6.8345,-2.2701,0;3.3209,2.0561,0;4.4791,3.3396,0;

Duplicates DB00695

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.sdf

Formula	C₁₂H₁₁ClN₂O₅S
MW	330.74
InChIKey	ZZUFCTLCJUWOSV-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	3.7448
PSA	131.01
MR	75.4644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.49489
PM7_Total_Energy_ev	-3914.281
PM7_Electronic_Energy_ev	-25099.16743
PM7_Dipole_Debye	5.01517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	306.66
PM7_COSMO_Volue_cubic_ang	335.14
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.293727072633896
OPENEYE_Name	4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid
SMILES	c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
Canonical_SMILES	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N
InChI	1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2
InChI_3D	1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
AuxInfo	1/1/N:1,2,5,3,4,12,10,6,9,7,8,11,21,13,14,15,19,16,17,18,20/E:(16,17)(18,19)/F:1,2,5,3,4,12,10,6,9,7,8,11,21,13,14,19,15,16,17,18,20/E:(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;s10;;s7s12;d11;;;s5s10;s11;s8s13d16d17;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s19;/rC:;1.0015,0,0;5.6556,.5364,0;3.7495,-.0862,0;-.3065,.9518,0;4.9104,1.2033,0;3.9585,.897,0;5.4466,-.4469,0;4.4926,-.7632,0;1.3133,.9518,0;5.1183,2.1815,0;2.2648,1.2595,0;6.9369,-1.7807,0;3.2163,1.5672,0;6.0694,2.4905,0;6.8587,-.3686,0;5.5249,-1.8589,0;.5008,1.5426,0;4.3751,2.8506,0;6.1918,-1.1138,0;4.2847,-1.7413,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1309,.6916,0;3.2736,-.2394,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;7.412,-1.6248,0;6.8345,-2.2701,0;3.3209,2.0561,0;4.4791,3.3396,0;
Duplicates	DB00695
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00695.sdf