CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195007 (108210)

Formula C₁₀H₁₃N₃S

MW 207.29

InChIKey LETYJJRSWXSKRR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

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 2.37

logP 2.893

PSA 66.05

MR 61.3007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.23199

PM7_Total_Energy_ev -2139.29555

PM7_Electronic_Energy_ev -13102.34611

PM7_Dipole_Debye 3.52413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 237.81

PM7_COSMO_Volue_cubic_ang 249.96

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 2.7874594282318763

OPENEYE_Name ~{N}-isopropyl-7-methyl-thieno[3,2-d]pyrimidin-4-amine

SMILES c1c(c2c(s1)c(ncn2)NC(C)C)C

Canonical_SMILES CC(Nc1ncnc2c1scc2C)C

InChI 1/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13)/f/h13H

InChI_3D 1S/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13)

AuxInfo 1/1/N:8,9,7,1,2,10,3,4,5,6,11,12,13,14/E:(1,2)/F:m/E:m/rA:27nCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;s3;;;s8s9;d2s4;s2d6;s6s10;s1s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;/rC:3.2858,.5023,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;2.6001,3.5138,0;1.234,3.8798,0;1.734,3.0138,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;3.7858,.5023,0;-.4327,-.2506,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.3501,3.9468,0;2.8501,3.0808,0;3.0331,3.7638,0;1.667,4.1298,0;.801,3.6298,0;.984,4.3128,0;1.984,2.5808,0;.435,2.7638,0;

Duplicates ChEBI195007

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.sdf

Formula	C₁₀H₁₃N₃S
MW	207.29
InChIKey	LETYJJRSWXSKRR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
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	2.37
logP	2.893
PSA	66.05
MR	61.3007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.23199
PM7_Total_Energy_ev	-2139.29555
PM7_Electronic_Energy_ev	-13102.34611
PM7_Dipole_Debye	3.52413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	237.81
PM7_COSMO_Volue_cubic_ang	249.96
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	2.7874594282318763
OPENEYE_Name	~{N}-isopropyl-7-methyl-thieno[3,2-d]pyrimidin-4-amine
SMILES	c1c(c2c(s1)c(ncn2)NC(C)C)C
Canonical_SMILES	CC(Nc1ncnc2c1scc2C)C
InChI	1/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13)/f/h13H
InChI_3D	1S/C10H13N3S/c1-6(2)13-10-9-8(11-5-12-10)7(3)4-14-9/h4-6H,1-3H3,(H,11,12,13)
AuxInfo	1/1/N:8,9,7,1,2,10,3,4,5,6,11,12,13,14/E:(1,2)/F:m/E:m/rA:27nCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;s3;;;s8s9;d2s4;s2d6;s6s10;s1s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;/rC:3.2858,.5023,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;2.6001,3.5138,0;1.234,3.8798,0;1.734,3.0138,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;3.7858,.5023,0;-.4327,-.2506,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.3501,3.9468,0;2.8501,3.0808,0;3.0331,3.7638,0;1.667,4.1298,0;.801,3.6298,0;.984,4.3128,0;1.984,2.5808,0;.435,2.7638,0;
Duplicates	ChEBI195007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195007.sdf