CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184977 (99663)

Formula C₁₀H₁₁N₃O₂S

MW 237.28

InChIKey AVQNPDXTQNUWMO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.5886

PSA 119.64

MR 63.7681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.77233

PM7_Total_Energy_ev -2701.3234

PM7_Electronic_Energy_ev -16024.40011

PM7_Dipole_Debye 1.98518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 251.08

PM7_COSMO_Volue_cubic_ang 263.62

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.8304644268774704

OPENEYE_Name 4-(2-hydrazino-5-methyl-thiazol-4-yl)benzene-1,2-diol

SMILES c1cc(c(cc1c2c(sc(n2)NN)C)O)O

Canonical_SMILES NNc1sc(c(n1)c1ccc(c(c1)O)O)C

InChI 1/C10H11N3O2S/c1-5-9(12-10(13-11)16-5)6-2-3-7(14)8(15)4-6/h2-4,14-15H,11H2,1H3,(H,12,13)/f/h13H

InChI_3D 1S/C10H11N3O2S/c1-5-9(12-10(13-11)16-5)6-2-3-7(14)8(15)4-6/h2-4,14-15H,11H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,1,2,3,8,4,5,6,7,9,12,11,13,14,15,16/F:m/rA:27nCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;;s8;s7d9;;s9s12;s5;s6;s8s9;s1;s2;s3;s10;s10;s10;s12;s12;s13;s14;s15;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.5889,-.8082,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;.5007,1.5426,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;-2.1502,-3.6958,0;-3.4724,-1.8132,0;

Duplicates ChEBI184977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.sdf

Formula	C₁₀H₁₁N₃O₂S
MW	237.28
InChIKey	AVQNPDXTQNUWMO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.5886
PSA	119.64
MR	63.7681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.77233
PM7_Total_Energy_ev	-2701.3234
PM7_Electronic_Energy_ev	-16024.40011
PM7_Dipole_Debye	1.98518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	251.08
PM7_COSMO_Volue_cubic_ang	263.62
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.8304644268774704
OPENEYE_Name	4-(2-hydrazino-5-methyl-thiazol-4-yl)benzene-1,2-diol
SMILES	c1cc(c(cc1c2c(sc(n2)NN)C)O)O
Canonical_SMILES	NNc1sc(c(n1)c1ccc(c(c1)O)O)C
InChI	1/C10H11N3O2S/c1-5-9(12-10(13-11)16-5)6-2-3-7(14)8(15)4-6/h2-4,14-15H,11H2,1H3,(H,12,13)/f/h13H
InChI_3D	1S/C10H11N3O2S/c1-5-9(12-10(13-11)16-5)6-2-3-7(14)8(15)4-6/h2-4,14-15H,11H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,1,2,3,8,4,5,6,7,9,12,11,13,14,15,16/F:m/rA:27nCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;;s8;s7d9;;s9s12;s5;s6;s8s9;s1;s2;s3;s10;s10;s10;s12;s12;s13;s14;s15;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.5889,-.8082,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;.5007,1.5426,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;-2.1502,-3.6958,0;-3.4724,-1.8132,0;
Duplicates	ChEBI184977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184977.sdf