CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192725 (106281)

Formula C₁₀H₁₀N₂OS

MW 206.26

InChIKey KVROPEIAOPWQEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6703

PSA 64.22

MR 55.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.70417

PM7_Total_Energy_ev -2206.53346

PM7_Electronic_Energy_ev -12130.19819

PM7_Dipole_Debye 2.39867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 235.78

PM7_COSMO_Volue_cubic_ang 243.7

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.896081797808765

OPENEYE_Name 2-(2-furylmethylsulfanyl)-6-methyl-pyrazine

SMILES c1cc(oc1)CSc2cncc(n2)C

Canonical_SMILES Cc1cncc(n1)SCc1ccco1

InChI 1/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3

InChI_3D 1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3

AuxInfo 1/0/N:9,1,2,5,3,4,10,6,7,8,11,12,13,14/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;;;d1;d3;d2;s4;s6;s7;s3d4;s6d8;s5s7;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;/rC:2.111,5.0465,0;1.8001,4.0945,0;;1.7348,0,0;3.1109,5.0424,0;0,1.0051,0;2.608,3.5026,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.4219,4.0915,0;2.6023,1.5026,0;1.8182,5.4518,0;1.3241,3.9412,0;-.4327,-.2506,0;2.1675,-.2506,0;3.4052,5.4466,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates ChEBI192725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.sdf

Formula	C₁₀H₁₀N₂OS
MW	206.26
InChIKey	KVROPEIAOPWQEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6703
PSA	64.22
MR	55.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.70417
PM7_Total_Energy_ev	-2206.53346
PM7_Electronic_Energy_ev	-12130.19819
PM7_Dipole_Debye	2.39867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	235.78
PM7_COSMO_Volue_cubic_ang	243.7
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.896081797808765
OPENEYE_Name	2-(2-furylmethylsulfanyl)-6-methyl-pyrazine
SMILES	c1cc(oc1)CSc2cncc(n2)C
Canonical_SMILES	Cc1cncc(n1)SCc1ccco1
InChI	1/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
InChI_3D	1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
AuxInfo	1/0/N:9,1,2,5,3,4,10,6,7,8,11,12,13,14/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;;;d1;d3;d2;s4;s6;s7;s3d4;s6d8;s5s7;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;/rC:2.111,5.0465,0;1.8001,4.0945,0;;1.7348,0,0;3.1109,5.0424,0;0,1.0051,0;2.608,3.5026,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.4219,4.0915,0;2.6023,1.5026,0;1.8182,5.4518,0;1.3241,3.9412,0;-.4327,-.2506,0;2.1675,-.2506,0;3.4052,5.4466,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	ChEBI192725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192725.sdf