CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03928 (4226)

Formula C₁₀H₇ClN₂O₃S

MW 270.69

InChIKey BGDMJXZYDKFEGJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.5667

PSA 101.52

MR 63.0438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.41475

PM7_Total_Energy_ev -3022.77611

PM7_Electronic_Energy_ev -16432.96574

PM7_Dipole_Debye 3.20826

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 268.72

PM7_COSMO_Volue_cubic_ang 277.71

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.533478531855956

OPENEYE_Name 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

SMILES c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O

Canonical_SMILES OC(=O)CSc1onc(n1)c1cccc(c1)Cl

InChI 1/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,10,5,6,9,7,8,17,11,12,13,15,14,16/E:(14,15)/F:1,2,3,4,10,5,6,9,7,8,17,11,12,15,13,14,16/rA:24nCCCCCCCCCCNNOOOSClHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s7d8;d7;d9;s8s12;s9;s8s10;s6;s1;s2;s3;s4;s10;s10;s15;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-3.7449,-.0784,0;-3.0021,.591,0;-1.0015,0,0;.3118,.9518,0;-4.6961,.2302,0;-.5007,1.5426,0;-3.5366,-1.0565,0;-2.2592,1.2604,0;.3579,-3.4583,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.908,-1.3912,0;

Duplicates DB03928

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.sdf

Formula	C₁₀H₇ClN₂O₃S
MW	270.69
InChIKey	BGDMJXZYDKFEGJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.5667
PSA	101.52
MR	63.0438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.41475
PM7_Total_Energy_ev	-3022.77611
PM7_Electronic_Energy_ev	-16432.96574
PM7_Dipole_Debye	3.20826
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	268.72
PM7_COSMO_Volue_cubic_ang	277.71
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.533478531855956
OPENEYE_Name	2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILES	c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O
Canonical_SMILES	OC(=O)CSc1onc(n1)c1cccc(c1)Cl
InChI	1/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,10,5,6,9,7,8,17,11,12,13,15,14,16/E:(14,15)/F:1,2,3,4,10,5,6,9,7,8,17,11,12,15,13,14,16/rA:24nCCCCCCCCCCNNOOOSClHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s7d8;d7;d9;s8s12;s9;s8s10;s6;s1;s2;s3;s4;s10;s10;s15;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-3.7449,-.0784,0;-3.0021,.591,0;-1.0015,0,0;.3118,.9518,0;-4.6961,.2302,0;-.5007,1.5426,0;-3.5366,-1.0565,0;-2.2592,1.2604,0;.3579,-3.4583,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.908,-1.3912,0;
Duplicates	DB03928
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03928.sdf