CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194586 (107758)

Formula C₉H₁₄N₂OS

MW 198.28

InChIKey MKHZJBZWKNDDCN-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.0082

PSA 97.35

MR 56.0883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.15467

PM7_Total_Energy_ev -2139.93069

PM7_Electronic_Energy_ev -12551.05747

PM7_Dipole_Debye 4.08525

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 223.19

PM7_COSMO_Volue_cubic_ang 242.23

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 2.49094683908046

OPENEYE_Name 3-amino-5-~{tert}-butyl-thiophene-2-carboxamide

SMILES c1c(c(sc1C(C)(C)C)C(=O)N)N

Canonical_SMILES NC(=O)c1sc(cc1N)C(C)(C)C

InChI 1/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)

AuxInfo 1/1/N:6,7,8,1,2,4,3,5,9,10,11,12,13/E:(1,2,3)/F:m/E:m/rA:27nCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;;;s4s6s7s8;s2;s5;d5;s3s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;1.5883,-.8097,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.0856,-.7581,0;1.3844,-1.2663,0;2.103,2.5724,0;2.9498,2.3912,0;

Duplicates ChEBI194586

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.sdf

Formula	C₉H₁₄N₂OS
MW	198.28
InChIKey	MKHZJBZWKNDDCN-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.0082
PSA	97.35
MR	56.0883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.15467
PM7_Total_Energy_ev	-2139.93069
PM7_Electronic_Energy_ev	-12551.05747
PM7_Dipole_Debye	4.08525
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	223.19
PM7_COSMO_Volue_cubic_ang	242.23
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	2.49094683908046
OPENEYE_Name	3-amino-5-~{tert}-butyl-thiophene-2-carboxamide
SMILES	c1c(c(sc1C(C)(C)C)C(=O)N)N
Canonical_SMILES	NC(=O)c1sc(cc1N)C(C)(C)C
InChI	1/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)
AuxInfo	1/1/N:6,7,8,1,2,4,3,5,9,10,11,12,13/E:(1,2,3)/F:m/E:m/rA:27nCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;;;s4s6s7s8;s2;s5;d5;s3s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;1.5883,-.8097,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.0856,-.7581,0;1.3844,-1.2663,0;2.103,2.5724,0;2.9498,2.3912,0;
Duplicates	ChEBI194586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194586.sdf