CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194640 (107814)

Formula C₇H₄ClN₃S

MW 197.64

InChIKey CMPNWGQBNRHIQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.2535

PSA 66.91

MR 48.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.10269

PM7_Total_Energy_ev -1914.4345

PM7_Electronic_Energy_ev -9451.60023

PM7_Dipole_Debye 1.69618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 197.4

PM7_COSMO_Volue_cubic_ang 204.38

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.76064543254313

OPENEYE_Name 3-chloro-4-(3-pyridyl)-1,2,5-thiadiazole

SMILES c1cc(cnc1)c2c(nsn2)Cl

Canonical_SMILES Clc1nsnc1c1cccnc1

InChI 1/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H

InChI_3D 1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,8,9,10,11/rA:16nCCCCCCCNNNSClHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;d6;d7;s9s10;s7;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8373,-.9998,0;0,2.0104,0;2.6474,.4004,0;2.8165,-1.2105,0;3.3193,-.3408,0;1.0933,-1.6679,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI194640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.sdf

Formula	C₇H₄ClN₃S
MW	197.64
InChIKey	CMPNWGQBNRHIQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.2535
PSA	66.91
MR	48.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.10269
PM7_Total_Energy_ev	-1914.4345
PM7_Electronic_Energy_ev	-9451.60023
PM7_Dipole_Debye	1.69618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	197.4
PM7_COSMO_Volue_cubic_ang	204.38
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.76064543254313
OPENEYE_Name	3-chloro-4-(3-pyridyl)-1,2,5-thiadiazole
SMILES	c1cc(cnc1)c2c(nsn2)Cl
Canonical_SMILES	Clc1nsnc1c1cccnc1
InChI	1/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H
InChI_3D	1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,8,9,10,11/rA:16nCCCCCCCNNNSClHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;d6;d7;s9s10;s7;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8373,-.9998,0;0,2.0104,0;2.6474,.4004,0;2.8165,-1.2105,0;3.3193,-.3408,0;1.0933,-1.6679,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI194640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194640.sdf