CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195103 (108298)

Formula C₈H₈N₂OS

MW 180.22

InChIKey NDPYGRUIEXRXDO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.6305

PSA 77.15

MR 48.0285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.45453

PM7_Total_Energy_ev -1933.58714

PM7_Electronic_Energy_ev -9828.38577

PM7_Dipole_Debye 4.03826

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 201.46

PM7_COSMO_Volue_cubic_ang 202.24

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.526650451681921

OPENEYE_Name [3-(2-thienyl)-1~{H}-pyrazol-5-yl]methanol

SMILES c1cc(sc1)c2cc([nH]n2)CO

Canonical_SMILES OCc1[nH]nc(c1)c1cccs1

InChI 1/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)

AuxInfo 1/1/N:1,2,4,3,8,7,5,6,10,9,11,12/F:m/rA:20nCCCCCCCCNNOSHHHHHHHH/rB:s1;;d1;s3;d2s5;d3;s7;d5;s7s9;s8;s4s6;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.1751,-1.6195,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.789,1.1056,0;2.6724,-1.5678,0;

Duplicates ChEBI195103

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.sdf

Formula	C₈H₈N₂OS
MW	180.22
InChIKey	NDPYGRUIEXRXDO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.6305
PSA	77.15
MR	48.0285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.45453
PM7_Total_Energy_ev	-1933.58714
PM7_Electronic_Energy_ev	-9828.38577
PM7_Dipole_Debye	4.03826
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	201.46
PM7_COSMO_Volue_cubic_ang	202.24
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.526650451681921
OPENEYE_Name	[3-(2-thienyl)-1~{H}-pyrazol-5-yl]methanol
SMILES	c1cc(sc1)c2cc([nH]n2)CO
Canonical_SMILES	OCc1[nH]nc(c1)c1cccs1
InChI	1/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)
AuxInfo	1/1/N:1,2,4,3,8,7,5,6,10,9,11,12/F:m/rA:20nCCCCCCCCNNOSHHHHHHHH/rB:s1;;d1;s3;d2s5;d3;s7;d5;s7s9;s8;s4s6;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.1751,-1.6195,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.789,1.1056,0;2.6724,-1.5678,0;
Duplicates	ChEBI195103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195103.sdf