CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194946 (108134)

Formula C₁₁H₁₁NS

MW 189.27

InChIKey NVZABOHNOFBOGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.2651

PSA 38.19

MR 58.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.04775

PM7_Total_Energy_ev -1862.21207

PM7_Electronic_Energy_ev -10927.26037

PM7_Dipole_Debye 1.90729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 218.8

PM7_COSMO_Volue_cubic_ang 230.4

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.2724966701833047

OPENEYE_Name 2-methyl-4-methylsulfanyl-quinoline

SMILES c1ccc2c(c1)c(cc(n2)C)SC

Canonical_SMILES CSc1cc(C)nc2c1cccc2

InChI 1/C11H11NS/c1-8-7-11(13-2)9-5-3-4-6-10(9)12-8/h3-7H,1-2H3

InChI_3D 1S/C11H11NS/c1-8-7-11(13-2)9-5-3-4-6-10(9)12-8/h3-7H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,9,6,7,8,12,13/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;s7d9;s8s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;

Duplicates ChEBI194946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.sdf

Formula	C₁₁H₁₁NS
MW	189.27
InChIKey	NVZABOHNOFBOGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.2651
PSA	38.19
MR	58.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.04775
PM7_Total_Energy_ev	-1862.21207
PM7_Electronic_Energy_ev	-10927.26037
PM7_Dipole_Debye	1.90729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	218.8
PM7_COSMO_Volue_cubic_ang	230.4
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.2724966701833047
OPENEYE_Name	2-methyl-4-methylsulfanyl-quinoline
SMILES	c1ccc2c(c1)c(cc(n2)C)SC
Canonical_SMILES	CSc1cc(C)nc2c1cccc2
InChI	1/C11H11NS/c1-8-7-11(13-2)9-5-3-4-6-10(9)12-8/h3-7H,1-2H3
InChI_3D	1S/C11H11NS/c1-8-7-11(13-2)9-5-3-4-6-10(9)12-8/h3-7H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,9,6,7,8,12,13/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;s7d9;s8s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;
Duplicates	ChEBI194946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194946.sdf