CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194676 (107852)

Formula C₈H₉ClN₂S

MW 200.69

InChIKey SWNOCBCLBGUHIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 1.8146

PSA 43.84

MR 60.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.4654

PM7_Total_Energy_ev -1918.54348

PM7_Electronic_Energy_ev -10188.93229

PM7_Dipole_Debye 4.26002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 215.53

PM7_COSMO_Volue_cubic_ang 221.91

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.899210440293529

OPENEYE_Name (2~{R})-5-(5-chloro-2-thienyl)-2-methyl-3,4-dihydropyrazole

SMILES c1cc(sc1C2=NN(CC2)C)Cl

Canonical_SMILES CN1CCC(=N1)c1ccc(s1)Cl

InChI 1/C8H9ClN2S/c1-11-5-4-6(10-11)7-2-3-8(9)12-7/h2-3H,4-5H2,1H3

InChI_3D 1S/C8H9ClN2S/c1-11-5-4-6(10-11)7-2-3-8(9)12-7/h2-3H,4-5H2,1H3

AuxInfo 1/0/N:8,1,2,6,7,5,3,4,12,9,10,11/rA:21cCCCCCCCCNNSClHHHHHHHHH/rB:s1;d1;d2;s3;s5;s6;;d5;s7s8s9;s3s4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s8;/rC:1.2753,-1.7594,0;2.0846,-2.3494,0;1.5883,-.8097,0;2.8972,-1.7639,0;1.0015,0,0;;-.3065,.9518,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;2.5887,-.8079,0;3.8473,-2.0758,0;.7993,-1.9125,0;2.0831,-2.8494,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;

Duplicates ChEBI194676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.sdf

Formula	C₈H₉ClN₂S
MW	200.69
InChIKey	SWNOCBCLBGUHIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	1.8146
PSA	43.84
MR	60.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.4654
PM7_Total_Energy_ev	-1918.54348
PM7_Electronic_Energy_ev	-10188.93229
PM7_Dipole_Debye	4.26002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	215.53
PM7_COSMO_Volue_cubic_ang	221.91
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.899210440293529
OPENEYE_Name	(2~{R})-5-(5-chloro-2-thienyl)-2-methyl-3,4-dihydropyrazole
SMILES	c1cc(sc1C2=NN(CC2)C)Cl
Canonical_SMILES	CN1CCC(=N1)c1ccc(s1)Cl
InChI	1/C8H9ClN2S/c1-11-5-4-6(10-11)7-2-3-8(9)12-7/h2-3H,4-5H2,1H3
InChI_3D	1S/C8H9ClN2S/c1-11-5-4-6(10-11)7-2-3-8(9)12-7/h2-3H,4-5H2,1H3
AuxInfo	1/0/N:8,1,2,6,7,5,3,4,12,9,10,11/rA:21cCCCCCCCCNNSClHHHHHHHHH/rB:s1;d1;d2;s3;s5;s6;;d5;s7s8s9;s3s4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s8;/rC:1.2753,-1.7594,0;2.0846,-2.3494,0;1.5883,-.8097,0;2.8972,-1.7639,0;1.0015,0,0;;-.3065,.9518,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;2.5887,-.8079,0;3.8473,-2.0758,0;.7993,-1.9125,0;2.0831,-2.8494,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;
Duplicates	ChEBI194676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194676.sdf