CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189784 (103927)

Formula C₁₂H₁₄N₂O₄S

MW 282.31

InChIKey HFYQCRQPYYPRAT-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.3159

PSA 107.64

MR 71.3822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.51389

PM7_Total_Energy_ev -3393.18633

PM7_Electronic_Energy_ev -21869.23617

PM7_Dipole_Debye 3.93722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 286.76

PM7_COSMO_Volue_cubic_ang 314.46

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.393017611580217

OPENEYE_Name 2-[5-(methylsulfamoylmethyl)-1~{H}-indol-3-yl]acetic acid

SMILES c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CC(=O)O

Canonical_SMILES CNS(=O)(=O)Cc1ccc2c(c1)c(CC(=O)O)c[nH]2

InChI 1/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)

AuxInfo 1/1/N:10,1,2,3,11,4,12,6,7,5,8,9,14,13,15,18,16,17,19/E:(15,16)(17,18)/F:10,1,2,3,11,4,12,6,7,5,8,9,14,13,18,15,16,17,19/E:(17,18)/CRV:19.6/rA:33nCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s7s9;s6;s4s8;s10;d9;;;s9;s12s14d16d17;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;-3.4627,-1.005,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;-2.5959,-1.5038,0;2.6426,-2.9578,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;4.2899,-2.4226,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7924,0;-2.5952,-2.0038,0;4.4444,-2.8981,0;

Duplicates ChEBI189784

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.sdf

Formula	C₁₂H₁₄N₂O₄S
MW	282.31
InChIKey	HFYQCRQPYYPRAT-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.3159
PSA	107.64
MR	71.3822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.51389
PM7_Total_Energy_ev	-3393.18633
PM7_Electronic_Energy_ev	-21869.23617
PM7_Dipole_Debye	3.93722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	286.76
PM7_COSMO_Volue_cubic_ang	314.46
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.393017611580217
OPENEYE_Name	2-[5-(methylsulfamoylmethyl)-1~{H}-indol-3-yl]acetic acid
SMILES	c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CC(=O)O
Canonical_SMILES	CNS(=O)(=O)Cc1ccc2c(c1)c(CC(=O)O)c[nH]2
InChI	1/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)
AuxInfo	1/1/N:10,1,2,3,11,4,12,6,7,5,8,9,14,13,15,18,16,17,19/E:(15,16)(17,18)/F:10,1,2,3,11,4,12,6,7,5,8,9,14,13,18,15,16,17,19/E:(17,18)/CRV:19.6/rA:33nCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s7s9;s6;s4s8;s10;d9;;;s9;s12s14d16d17;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;-3.4627,-1.005,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;-2.5959,-1.5038,0;2.6426,-2.9578,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;4.2899,-2.4226,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7924,0;-2.5952,-2.0038,0;4.4444,-2.8981,0;
Duplicates	ChEBI189784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189784.sdf