CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100775 (818)

Formula C₉H₉N₃S

MW 191.25

InChIKey AQCPEGWJJANDHC-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.6631

PSA 66.05

MR 54.4187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.95247

PM7_Total_Energy_ev -1961.21629

PM7_Electronic_Energy_ev -10736.65426

PM7_Dipole_Debye 2.93766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 218.4

PM7_COSMO_Volue_cubic_ang 219.52

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.7334788877445932

OPENEYE_Name 5-methyl-~{N}-(2-pyridyl)thiazol-2-amine

SMILES c1ccnc(c1)Nc2ncc(s2)C

Canonical_SMILES Cc1cnc(s1)Nc1ccccn1

InChI 1/C9H9N3S/c1-7-6-11-9(13-7)12-8-4-2-3-5-10-8/h2-6H,1H3,(H,10,11,12)/f/h12H

InChI_3D 1S/C9H9N3S/c1-7-6-11-9(13-7)12-8-4-2-3-5-10-8/h2-6H,1H3,(H,10,11,12)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13/F:m/rA:22nCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;;d5;d3;;s6;d4s7;s5d8;s7s8;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.2441,4.541,0;1.2441,4.5426,0;.8675,1.5027,0;1.7379,3.0001,0;.6601,5.3543,0;0,2.0104,0;2.5495,3.5873,0;1.735,2.0001,0;.9276,3.5937,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5392,4.9446,0;1.0659,5.6463,0;.2542,5.0623,0;.368,5.7602,0;2.1673,1.7489,0;

Duplicates CHEMBL100775

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.sdf

Formula	C₉H₉N₃S
MW	191.25
InChIKey	AQCPEGWJJANDHC-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.6631
PSA	66.05
MR	54.4187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.95247
PM7_Total_Energy_ev	-1961.21629
PM7_Electronic_Energy_ev	-10736.65426
PM7_Dipole_Debye	2.93766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	218.4
PM7_COSMO_Volue_cubic_ang	219.52
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.7334788877445932
OPENEYE_Name	5-methyl-~{N}-(2-pyridyl)thiazol-2-amine
SMILES	c1ccnc(c1)Nc2ncc(s2)C
Canonical_SMILES	Cc1cnc(s1)Nc1ccccn1
InChI	1/C9H9N3S/c1-7-6-11-9(13-7)12-8-4-2-3-5-10-8/h2-6H,1H3,(H,10,11,12)/f/h12H
InChI_3D	1S/C9H9N3S/c1-7-6-11-9(13-7)12-8-4-2-3-5-10-8/h2-6H,1H3,(H,10,11,12)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13/F:m/rA:22nCCCCCCCCCNNNSHHHHHHHHH/rB:d1;s1;s2;;d5;d3;;s6;d4s7;s5d8;s7s8;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.2441,4.541,0;1.2441,4.5426,0;.8675,1.5027,0;1.7379,3.0001,0;.6601,5.3543,0;0,2.0104,0;2.5495,3.5873,0;1.735,2.0001,0;.9276,3.5937,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5392,4.9446,0;1.0659,5.6463,0;.2542,5.0623,0;.368,5.7602,0;2.1673,1.7489,0;
Duplicates	CHEMBL100775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100775.sdf