CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109202_p0 (9868)

Formula C₉H₁₃N₃S

MW 195.28

InChIKey NIYQDDWHZSGDEQ-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.9633

PSA 70.39

MR 60.5344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.09574

PM7_Total_Energy_ev -2015.36431

PM7_Electronic_Energy_ev -11959.77727

PM7_Dipole_Debye 2.54942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 224.18

PM7_COSMO_Volue_cubic_ang 234.18

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.5690998142692454

OPENEYE_Name 4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine

SMILES c1c(nc(s1)N)C2=CCCN(C2)C

Canonical_SMILES CN1CC(=CCC1)c1csc(n1)N

InChI 1/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)

AuxInfo 1/1/N:9,6,4,8,7,1,5,2,3,12,10,11,13/F:m/rA:26cCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s2d3;s7s8s9;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-4.6066,-.6455,0;-4.5173,.2159,0;

Duplicates CHEMBL109202_p0;CHEMBL1203008_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.sdf

Formula	C₉H₁₃N₃S
MW	195.28
InChIKey	NIYQDDWHZSGDEQ-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.9633
PSA	70.39
MR	60.5344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.09574
PM7_Total_Energy_ev	-2015.36431
PM7_Electronic_Energy_ev	-11959.77727
PM7_Dipole_Debye	2.54942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	224.18
PM7_COSMO_Volue_cubic_ang	234.18
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.5690998142692454
OPENEYE_Name	4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCCN(C2)C
Canonical_SMILES	CN1CC(=CCC1)c1csc(n1)N
InChI	1/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H13N3S/c1-12-4-2-3-7(5-12)8-6-13-9(10)11-8/h3,6H,2,4-5H2,1H3,(H2,10,11)
AuxInfo	1/1/N:9,6,4,8,7,1,5,2,3,12,10,11,13/F:m/rA:26cCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s2d3;s7s8s9;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-4.6066,-.6455,0;-4.5173,.2159,0;
Duplicates	CHEMBL109202_p0;CHEMBL1203008_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109202_p0.sdf