CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185595_t0 (2527386)

Formula C₉H₉N₃OS

MW 207.25

InChIKey IYJOSWSCBSTSPY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.1617

PSA 82.65

MR 53.738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.75156

PM7_Total_Energy_ev -2254.42992

PM7_Electronic_Energy_ev -13087.9415

PM7_Dipole_Debye 5.68431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 221.58

PM7_COSMO_Volue_cubic_ang 236

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.08187614213198

OPENEYE_Name 4-cyclopropyl-5-(2-furyl)-1,2,4-triazole-3-thiol

SMILES c1cc(oc1)c2nnc(n2C3CC3)S

Canonical_SMILES Sc1nnc(n1C1CC1)c1ccco1

InChI 1/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)/f/h14H

InChI_3D 1S/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)

AuxInfo 1/1/N:1,2,7,8,3,9,4,5,6,10,11,12,13,14/E:(3,4)/F:m/E:m/rA:23nCCCCCCCCCNNNOSHHHHHHHHH/rB:s1;d1;d2;s4;;;s7;s7s8;d5;d6s10;s5s6s9;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s14;/rC:1.898,-1.7644,0;1.5884,-.8119,0;1.0877,-2.3501,0;.5868,-.8097,0;;-1.308,.9518,0;-2.4906,-.3685,0;-2.4225,-1.3662,0;-1.5903,-.8082,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.2762,-1.7651,0;-2.2592,1.2604,0;2.3734,-1.9194,0;1.8827,-.4077,0;1.088,-2.8501,0;-2.9878,-.3156,0;-2.3523,.112,0;-2.2202,-1.8235,0;-2.9079,-1.4862,0;-1.2437,-1.1686,0;-2.3633,1.7495,0;

Duplicates CHEMBL5185595_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.sdf

Formula	C₉H₉N₃OS
MW	207.25
InChIKey	IYJOSWSCBSTSPY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.1617
PSA	82.65
MR	53.738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.75156
PM7_Total_Energy_ev	-2254.42992
PM7_Electronic_Energy_ev	-13087.9415
PM7_Dipole_Debye	5.68431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	221.58
PM7_COSMO_Volue_cubic_ang	236
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.08187614213198
OPENEYE_Name	4-cyclopropyl-5-(2-furyl)-1,2,4-triazole-3-thiol
SMILES	c1cc(oc1)c2nnc(n2C3CC3)S
Canonical_SMILES	Sc1nnc(n1C1CC1)c1ccco1
InChI	1/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)/f/h14H
InChI_3D	1S/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)
AuxInfo	1/1/N:1,2,7,8,3,9,4,5,6,10,11,12,13,14/E:(3,4)/F:m/E:m/rA:23nCCCCCCCCCNNNOSHHHHHHHHH/rB:s1;d1;d2;s4;;;s7;s7s8;d5;d6s10;s5s6s9;s3s4;s6;s1;s2;s3;s7;s7;s8;s8;s9;s14;/rC:1.898,-1.7644,0;1.5884,-.8119,0;1.0877,-2.3501,0;.5868,-.8097,0;;-1.308,.9518,0;-2.4906,-.3685,0;-2.4225,-1.3662,0;-1.5903,-.8082,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.2762,-1.7651,0;-2.2592,1.2604,0;2.3734,-1.9194,0;1.8827,-.4077,0;1.088,-2.8501,0;-2.9878,-.3156,0;-2.3523,.112,0;-2.2202,-1.8235,0;-2.9079,-1.4862,0;-1.2437,-1.1686,0;-2.3633,1.7495,0;
Duplicates	CHEMBL5185595_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185595_t0.sdf