CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195118 (108312)

Formula C₉H₈N₂OS

MW 192.24

InChIKey VPBKFPNQGGDRPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.6974

PSA 74.25

MR 51.4728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.84939

PM7_Total_Energy_ev -2056.82737

PM7_Electronic_Energy_ev -10808.32863

PM7_Dipole_Debye 3.05412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 212.11

PM7_COSMO_Volue_cubic_ang 215.85

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.166080005055612

OPENEYE_Name [2-(2-thienyl)pyrimidin-5-yl]methanol

SMILES c1cc(sc1)c2ncc(cn2)CO

Canonical_SMILES OCc1cnc(nc1)c1cccs1

InChI 1/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2

InChI_3D 1S/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2

AuxInfo 1/0/N:1,2,5,3,4,9,6,7,8,10,11,12,13/E:(4,5)(10,11)/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:s1;;;d1;d3s4;d2;s7;s6;s3d8;d4s8;s9;s5s7;s1;s2;s3;s4;s5;s9;s9;s12;/rC:3.6908,2.705,0;2.7108,2.4983,0;0,1.0051,0;.8674,-.4976,0;4.1872,1.837,0;;2.6023,1.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-1.7307,-1.0024,0;3.5192,1.0923,0;3.8954,3.1612,0;2.3402,2.8338,0;-.4337,1.2538,0;.8674,-.9976,0;4.6844,1.7842,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.73,-1.5024,0;

Duplicates ChEBI195118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.sdf

Formula	C₉H₈N₂OS
MW	192.24
InChIKey	VPBKFPNQGGDRPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.6974
PSA	74.25
MR	51.4728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.84939
PM7_Total_Energy_ev	-2056.82737
PM7_Electronic_Energy_ev	-10808.32863
PM7_Dipole_Debye	3.05412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	212.11
PM7_COSMO_Volue_cubic_ang	215.85
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.166080005055612
OPENEYE_Name	[2-(2-thienyl)pyrimidin-5-yl]methanol
SMILES	c1cc(sc1)c2ncc(cn2)CO
Canonical_SMILES	OCc1cnc(nc1)c1cccs1
InChI	1/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2
InChI_3D	1S/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2
AuxInfo	1/0/N:1,2,5,3,4,9,6,7,8,10,11,12,13/E:(4,5)(10,11)/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:s1;;;d1;d3s4;d2;s7;s6;s3d8;d4s8;s9;s5s7;s1;s2;s3;s4;s5;s9;s9;s12;/rC:3.6908,2.705,0;2.7108,2.4983,0;0,1.0051,0;.8674,-.4976,0;4.1872,1.837,0;;2.6023,1.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-1.7307,-1.0024,0;3.5192,1.0923,0;3.8954,3.1612,0;2.3402,2.8338,0;-.4337,1.2538,0;.8674,-.9976,0;4.6844,1.7842,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.73,-1.5024,0;
Duplicates	ChEBI195118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195118.sdf