CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16132 (12856)

Formula C₁₁H₁₁NO₄S

MW 253.27

InChIKey OEUUFNIKLCFNLN-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP 0.8701

PSA 115.42

MR 68.9798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.55566

PM7_Total_Energy_ev -3043.61018

PM7_Electronic_Energy_ev -18360.20512

PM7_Dipole_Debye 0.4201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 252.29

PM7_COSMO_Volue_cubic_ang 278.6

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.8683439116833114

OPENEYE_Name (4~{S})-2-(2,4-dihydroxyphenyl)-4-methyl-5~{H}-thiazole-4-carboxylic acid

SMILES c1cc(cc(c1C2=NC(CS2)(C(=O)O)C)O)O

Canonical_SMILES Oc1ccc(c(c1)O)C1=N[C@@](CS1)(C)C(=O)O

InChI 1/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:11,2,1,3,9,5,4,6,7,8,10,12,14,15,13,16,17/E:(15,16)/F:11,2,1,3,9,5,4,6,7,8,10,12,14,15,16,13,17/rA:28cCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s10;d7s10;d8;s5;s6;s8;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s14;s15;s16;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;1.0014,0,0;-2.3802,.3835,0;5.1279,2.1718,0;1.7317,2.9155,0;-2.0231,-1.3113,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;5.2347,2.6603,0;1.2555,2.763,0;-2.5124,-1.4144,0;

Duplicates DB16132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.sdf

Formula	C₁₁H₁₁NO₄S
MW	253.27
InChIKey	OEUUFNIKLCFNLN-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	0.8701
PSA	115.42
MR	68.9798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.55566
PM7_Total_Energy_ev	-3043.61018
PM7_Electronic_Energy_ev	-18360.20512
PM7_Dipole_Debye	0.4201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	252.29
PM7_COSMO_Volue_cubic_ang	278.6
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.8683439116833114
OPENEYE_Name	(4~{S})-2-(2,4-dihydroxyphenyl)-4-methyl-5~{H}-thiazole-4-carboxylic acid
SMILES	c1cc(cc(c1C2=NC(CS2)(C(=O)O)C)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C1=N[C@@](CS1)(C)C(=O)O
InChI	1/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:11,2,1,3,9,5,4,6,7,8,10,12,14,15,13,16,17/E:(15,16)/F:11,2,1,3,9,5,4,6,7,8,10,12,14,15,16,13,17/rA:28cCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s10;d7s10;d8;s5;s6;s8;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s14;s15;s16;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;1.0014,0,0;-2.3802,.3835,0;5.1279,2.1718,0;1.7317,2.9155,0;-2.0231,-1.3113,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;5.2347,2.6603,0;1.2555,2.763,0;-2.5124,-1.4144,0;
Duplicates	DB16132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16132.sdf