CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178139 (94297)

Formula C₇H₈N₂S

MW 152.21

InChIKey XSUYIZJJKIKWFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

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 0.58

logP 1.5318

PSA 51.08

MR 42.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.80359

PM7_Total_Energy_ev -1516.97903

PM7_Electronic_Energy_ev -7653.09223

PM7_Dipole_Debye 0.67055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 176.5

PM7_COSMO_Volue_cubic_ang 176.52

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.696495506436726

OPENEYE_Name 2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

SMILES c1c2c(nc(n1)C)CSC2

Canonical_SMILES Cc1ncc2c(n1)CSC2

InChI 1/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

InChI_3D 1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

AuxInfo 1/0/N:7,1,5,6,4,2,3,8,9,10/rA:18nCCCCCCCNNSHHHHHHHH/rB:d1;s2;;s2;s3;s4;s1d4;d3s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s7;/rC:.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;2.6938,-.3126,0;-.8653,-.5012,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.6147,-.9339,0;

Duplicates ChEBI178139

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.sdf

Formula	C₇H₈N₂S
MW	152.21
InChIKey	XSUYIZJJKIKWFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
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	0.58
logP	1.5318
PSA	51.08
MR	42.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.80359
PM7_Total_Energy_ev	-1516.97903
PM7_Electronic_Energy_ev	-7653.09223
PM7_Dipole_Debye	0.67055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	176.5
PM7_COSMO_Volue_cubic_ang	176.52
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.696495506436726
OPENEYE_Name	2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine
SMILES	c1c2c(nc(n1)C)CSC2
Canonical_SMILES	Cc1ncc2c(n1)CSC2
InChI	1/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
InChI_3D	1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
AuxInfo	1/0/N:7,1,5,6,4,2,3,8,9,10/rA:18nCCCCCCCNNSHHHHHHHH/rB:d1;s2;;s2;s3;s4;s1d4;d3s4;s5s6;s1;s5;s5;s6;s6;s7;s7;s7;/rC:.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;2.6938,-.3126,0;-.8653,-.5012,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.6147,-.9339,0;
Duplicates	ChEBI178139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178139.sdf