CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194848 (2537493)

Formula C₈H₃ClN₄S₂

MW 254.71

InChIKey JKBGJMXUMKEPRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.35708

PSA 118.41

MR 59.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.10475

PM7_Total_Energy_ev -2385.59486

PM7_Electronic_Energy_ev -12899.86831

PM7_Dipole_Debye 5.91416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -2.001

PM7_COSMO_Area_square_ang 240.18

PM7_COSMO_Volue_cubic_ang 257.87

PM7_Electron_Affinity_ev 2.001

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -5.566

PM7_Electronigativity_ev 5.566

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 4.345070967741935

OPENEYE_Name 2-[(~{Z})-(4-chlorodithiazol-5-ylidene)amino]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N=c2c(nss2)Cl

Canonical_SMILES N#Cc1cccnc1/N=c/1ssnc1Cl

InChI 1/C8H3ClN4S2/c9-6-8(14-15-13-6)12-7-5(4-10)2-1-3-11-7/h1-3H

InChI_3D 1S/C8H3ClN4S2/c9-6-8(14-15-13-6)12-7-5(4-10)2-1-3-11-7/h1-3H/b12-8-

AuxInfo 1/0/N:2,3,4,1,5,7,6,8,15,9,10,12,11,13,14/rA:18nCCCCCCCCNNNNSSClHHH/rB:;d2;s2;s1s3;d5;;s7;t1;d4s6;d7;s6w8;s8;s11s13;s7;s2;s3;s4;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9287,3.5902,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;1.2419,4.5399,0;1.735,2.0001,0;2.5507,3.5855,0;2.2423,4.5416,0;-.0233,3.2841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;

Duplicates CHEMBL5194848

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.sdf

Formula	C₈H₃ClN₄S₂
MW	254.71
InChIKey	JKBGJMXUMKEPRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.35708
PSA	118.41
MR	59.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.10475
PM7_Total_Energy_ev	-2385.59486
PM7_Electronic_Energy_ev	-12899.86831
PM7_Dipole_Debye	5.91416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-2.001
PM7_COSMO_Area_square_ang	240.18
PM7_COSMO_Volue_cubic_ang	257.87
PM7_Electron_Affinity_ev	2.001
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-5.566
PM7_Electronigativity_ev	5.566
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	4.345070967741935
OPENEYE_Name	2-[(~{Z})-(4-chlorodithiazol-5-ylidene)amino]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N=c2c(nss2)Cl
Canonical_SMILES	N#Cc1cccnc1/N=c/1ssnc1Cl
InChI	1/C8H3ClN4S2/c9-6-8(14-15-13-6)12-7-5(4-10)2-1-3-11-7/h1-3H
InChI_3D	1S/C8H3ClN4S2/c9-6-8(14-15-13-6)12-7-5(4-10)2-1-3-11-7/h1-3H/b12-8-
AuxInfo	1/0/N:2,3,4,1,5,7,6,8,15,9,10,12,11,13,14/rA:18nCCCCCCCCNNNNSSClHHH/rB:;d2;s2;s1s3;d5;;s7;t1;d4s6;d7;s6w8;s8;s11s13;s7;s2;s3;s4;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.9287,3.5902,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;1.2419,4.5399,0;1.735,2.0001,0;2.5507,3.5855,0;2.2423,4.5416,0;-.0233,3.2841,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;
Duplicates	CHEMBL5194848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194848.sdf