CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177716 (93976)

Formula C₁₄H₁₂N₂O₄S

MW 304.32

InChIKey VUUPJGYIOAVFAN-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 1.633

PSA 109.54

MR 82.1413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.91123

PM7_Total_Energy_ev -3612.30641

PM7_Electronic_Energy_ev -24454.62828

PM7_Dipole_Debye 12.1163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 289.98

PM7_COSMO_Volue_cubic_ang 323.79

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.677246963562753

OPENEYE_Name 6-ethyl-3-methyl-2,9-dioxo-thiazolo[5,4-f]quinoline-8-carboxylic acid

SMILES c1cc2c(c3c1n(cc(c3=O)C(=O)O)CC)sc(=O)n2C

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1ccc1c2sc(=O)n1C

InChI 1/C14H12N2O4S/c1-3-16-6-7(13(18)19)11(17)10-8(16)4-5-9-12(10)21-14(20)15(9)2/h4-6H,3H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H12N2O4S/c1-3-16-6-7(13(18)19)11(17)10-8(16)4-5-9-12(10)21-14(20)15(9)2/h4-6H,3H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:12,13,14,1,2,7,9,4,5,3,8,6,11,10,16,15,17,19,20,18,21/E:(18,19)/F:12,13,14,1,2,7,9,4,5,3,8,6,11,10,16,15,17,20,19,18,21/rA:33nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;;s9;;;s12;s4s7s14;s5s10s13;d8;d10;d11;s11;s6s10;s1;s2;s7;s12;s12;s12;s13;s13;s13;s14;s14;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;-.8675,1.5031,0;.8673,-2.4978,0;5.2015,1.4664,0;.8676,-1.4978,0;.8679,-.4978,0;4.224,1.6775,0;.8679,2.5134,0;4.3198,3.4643,0;-.8704,2.5031,0;-1.732,1.0006,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;.3673,-2.4976,0;1.3673,-2.498,0;.8671,-2.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;.3676,-1.4976,0;1.3676,-1.498,0;-2.1658,1.2493,0;

Duplicates ChEBI177716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.sdf

Formula	C₁₄H₁₂N₂O₄S
MW	304.32
InChIKey	VUUPJGYIOAVFAN-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	1.633
PSA	109.54
MR	82.1413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.91123
PM7_Total_Energy_ev	-3612.30641
PM7_Electronic_Energy_ev	-24454.62828
PM7_Dipole_Debye	12.1163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	289.98
PM7_COSMO_Volue_cubic_ang	323.79
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.677246963562753
OPENEYE_Name	6-ethyl-3-methyl-2,9-dioxo-thiazolo[5,4-f]quinoline-8-carboxylic acid
SMILES	c1cc2c(c3c1n(cc(c3=O)C(=O)O)CC)sc(=O)n2C
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1ccc1c2sc(=O)n1C
InChI	1/C14H12N2O4S/c1-3-16-6-7(13(18)19)11(17)10-8(16)4-5-9-12(10)21-14(20)15(9)2/h4-6H,3H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H12N2O4S/c1-3-16-6-7(13(18)19)11(17)10-8(16)4-5-9-12(10)21-14(20)15(9)2/h4-6H,3H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:12,13,14,1,2,7,9,4,5,3,8,6,11,10,16,15,17,19,20,18,21/E:(18,19)/F:12,13,14,1,2,7,9,4,5,3,8,6,11,10,16,15,17,20,19,18,21/rA:33nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;;s9;;;s12;s4s7s14;s5s10s13;d8;d10;d11;s11;s6s10;s1;s2;s7;s12;s12;s12;s13;s13;s13;s14;s14;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;-.8675,1.5031,0;.8673,-2.4978,0;5.2015,1.4664,0;.8676,-1.4978,0;.8679,-.4978,0;4.224,1.6775,0;.8679,2.5134,0;4.3198,3.4643,0;-.8704,2.5031,0;-1.732,1.0006,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;.3673,-2.4976,0;1.3673,-2.498,0;.8671,-2.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;.3676,-1.4976,0;1.3676,-1.498,0;-2.1658,1.2493,0;
Duplicates	ChEBI177716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177716.sdf