CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03455 (3737)

Formula C₁₂H₁₄N₂O₃S

MW 266.31

InChIKey FJAWIBGKKKXXAL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 2.1355

PSA 113.15

MR 71.2732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.08956

PM7_Total_Energy_ev -3096.21998

PM7_Electronic_Energy_ev -20405.76783

PM7_Dipole_Debye 3.36174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 274.09

PM7_COSMO_Volue_cubic_ang 313.85

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.39716953670793

OPENEYE_Name (2~{R})-2-(1~{H}-indol-3-yl)-2-(2-sulfanylethoxyamino)acetic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS

Canonical_SMILES SCCON[C@H](c1c[nH]c2c1cccc2)C(=O)O

InChI 1/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,7,8,12,9,13,14,15,16,17,18/E:(15,16)/F:1,2,3,4,10,11,5,6,7,8,12,9,13,14,16,15,17,18/rA:32cCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s7s9;s5s8;s12;d9;s9;s10s14;s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.648,-1.3148,0;6.5991,-1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.9538,-.9546,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.697,-1.6238,0;7.5502,-.6969,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.4935,-.8393,0;5.8025,-1.7903,0;6.7536,-1.4814,0;6.4446,-.5303,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.0578,-.4655,0;4.4444,-2.8981,0;7.9217,-1.0314,0;

Duplicates DB03455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.sdf

Formula	C₁₂H₁₄N₂O₃S
MW	266.31
InChIKey	FJAWIBGKKKXXAL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	2.1355
PSA	113.15
MR	71.2732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.08956
PM7_Total_Energy_ev	-3096.21998
PM7_Electronic_Energy_ev	-20405.76783
PM7_Dipole_Debye	3.36174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	274.09
PM7_COSMO_Volue_cubic_ang	313.85
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.39716953670793
OPENEYE_Name	(2~{R})-2-(1~{H}-indol-3-yl)-2-(2-sulfanylethoxyamino)acetic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS
Canonical_SMILES	SCCON[C@H](c1c[nH]c2c1cccc2)C(=O)O
InChI	1/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,7,8,12,9,13,14,15,16,17,18/E:(15,16)/F:1,2,3,4,10,11,5,6,7,8,12,9,13,14,16,15,17,18/rA:32cCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s7s9;s5s8;s12;d9;s9;s10s14;s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s14;s16;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.648,-1.3148,0;6.5991,-1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.9538,-.9546,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.697,-1.6238,0;7.5502,-.6969,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.4935,-.8393,0;5.8025,-1.7903,0;6.7536,-1.4814,0;6.4446,-.5303,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.0578,-.4655,0;4.4444,-2.8981,0;7.9217,-1.0314,0;
Duplicates	DB03455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03455.sdf