CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194638 (107812)

Formula C₆H₃ClN₂S

MW 170.62

InChIKey NZCRUBBNZGVREM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.3447

PSA 54.02

MR 42.425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.47597

PM7_Total_Energy_ev -1592.66811

PM7_Electronic_Energy_ev -7229.58899

PM7_Dipole_Debye 2.98021

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 169

PM7_COSMO_Volue_cubic_ang 170.21

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.403

PM7_Electronigativity_ev 5.403

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.698050291360527

OPENEYE_Name 4-chlorothieno[2,3-d]pyrimidine

SMILES c1csc2c1c(ncn2)Cl

Canonical_SMILES Clc1ncnc2c1ccs2

InChI 1/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H

InChI_3D 1S/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H

AuxInfo 1/0/N:1,2,3,4,6,5,10,8,7,9/rA:13nCCCCCCNNSClHHH/rB:d1;;s1;d4;s4;d3s5;s3d6;s2s5;s6;s1;s2;s3;/rC:2.6938,-.3125,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.6938,1.3169,0;.8675,-1.4978,0;2.8483,-.788,0;3.7858,.5023,0;-.4337,1.2545,0;

Duplicates ChEBI194638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.sdf

Formula	C₆H₃ClN₂S
MW	170.62
InChIKey	NZCRUBBNZGVREM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.3447
PSA	54.02
MR	42.425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.47597
PM7_Total_Energy_ev	-1592.66811
PM7_Electronic_Energy_ev	-7229.58899
PM7_Dipole_Debye	2.98021
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	169
PM7_COSMO_Volue_cubic_ang	170.21
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.403
PM7_Electronigativity_ev	5.403
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.698050291360527
OPENEYE_Name	4-chlorothieno[2,3-d]pyrimidine
SMILES	c1csc2c1c(ncn2)Cl
Canonical_SMILES	Clc1ncnc2c1ccs2
InChI	1/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H
InChI_3D	1S/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H
AuxInfo	1/0/N:1,2,3,4,6,5,10,8,7,9/rA:13nCCCCCCNNSClHHH/rB:d1;;s1;d4;s4;d3s5;s3d6;s2s5;s6;s1;s2;s3;/rC:2.6938,-.3125,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.6938,1.3169,0;.8675,-1.4978,0;2.8483,-.788,0;3.7858,.5023,0;-.4337,1.2545,0;
Duplicates	ChEBI194638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194638.sdf