CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194947 (108135)

Formula C₁₀H₉N₃S

MW 203.26

InChIKey HSHPKFOQRCFEAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.2605

PSA 63.97

MR 56.984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.38377

PM7_Total_Energy_ev -2084.34287

PM7_Electronic_Energy_ev -11900.57016

PM7_Dipole_Debye 2.10903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 226.38

PM7_COSMO_Volue_cubic_ang 238.02

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.2322559539387594

OPENEYE_Name 2-methylsulfanyl-4-(3-pyridyl)pyrimidine

SMILES c1cc(cnc1)c2ccnc(n2)SC

Canonical_SMILES CSc1nccc(n1)c1cccnc1

InChI 1/C10H9N3S/c1-14-10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3

InChI_3D 1S/C10H9N3S/c1-14-10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14/rA:23nCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3s7;;;d4s6;s5d9;d8s9;s9s10;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:-.8675,.4975,0;;2.5982,.4974,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5983,-1.5076,0;3.4578,-3.0113,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;2.594,-2.5075,0;-1.3001,.2469,0;0,-.5,0;2.5982,.9974,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;3.2059,-3.4432,0;3.7097,-2.5794,0;3.8897,-3.2632,0;

Duplicates ChEBI194947

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.sdf

Formula	C₁₀H₉N₃S
MW	203.26
InChIKey	HSHPKFOQRCFEAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.2605
PSA	63.97
MR	56.984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.38377
PM7_Total_Energy_ev	-2084.34287
PM7_Electronic_Energy_ev	-11900.57016
PM7_Dipole_Debye	2.10903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	226.38
PM7_COSMO_Volue_cubic_ang	238.02
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.2322559539387594
OPENEYE_Name	2-methylsulfanyl-4-(3-pyridyl)pyrimidine
SMILES	c1cc(cnc1)c2ccnc(n2)SC
Canonical_SMILES	CSc1nccc(n1)c1cccnc1
InChI	1/C10H9N3S/c1-14-10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3
InChI_3D	1S/C10H9N3S/c1-14-10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14/rA:23nCCCCCCCCCCNNNSHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3s7;;;d4s6;s5d9;d8s9;s9s10;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:-.8675,.4975,0;;2.5982,.4974,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5983,-1.5076,0;3.4578,-3.0113,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;2.594,-2.5075,0;-1.3001,.2469,0;0,-.5,0;2.5982,.9974,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;3.2059,-3.4432,0;3.7097,-2.5794,0;3.8897,-3.2632,0;
Duplicates	ChEBI194947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194947.sdf