CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08235 (7807)

Formula C₁₆H₁₆N₂OS

MW 284.38

InChIKey ACAKNPKRLPMONU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9012

PSA 73.13

MR 83.4319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.82187

PM7_Total_Energy_ev -3025.29441

PM7_Electronic_Energy_ev -21848.22645

PM7_Dipole_Debye 5.25748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 292.48

PM7_COSMO_Volue_cubic_ang 347.28

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 2.811789521441054

OPENEYE_Name ~{N}-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]thiophene-2-carboxamide

SMILES c1ccc2c(c1)c(c([nH]2)C)CCNC(=O)c3cccs3

Canonical_SMILES O=C(c1cccs1)NCCc1c(C)[nH]c2c1cccc2

InChI 1/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,15,16,7,12,9,8,10,11,13,18,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d6;d9;s11;s12;s9;s15;s10s12;s13s16;d13;s7s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.0058,0;5.8614,-5.6368,0;.868,-.4978,0;.868,1.5138,0;5.86,-4.6353,0;4.91,-5.9445,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.9078,-4.3247,0;3.2858,.5023,0;4.5988,-3.3737,0;4.2858,.5024,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;4.3181,-5.138,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2659,-5.9306,0;.8677,-.9978,0;.868,2.0138,0;6.2645,-4.3413,0;4.7563,-6.4203,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates DB08235

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.sdf

Formula	C₁₆H₁₆N₂OS
MW	284.38
InChIKey	ACAKNPKRLPMONU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9012
PSA	73.13
MR	83.4319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.82187
PM7_Total_Energy_ev	-3025.29441
PM7_Electronic_Energy_ev	-21848.22645
PM7_Dipole_Debye	5.25748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	292.48
PM7_COSMO_Volue_cubic_ang	347.28
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	2.811789521441054
OPENEYE_Name	~{N}-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]thiophene-2-carboxamide
SMILES	c1ccc2c(c1)c(c([nH]2)C)CCNC(=O)c3cccs3
Canonical_SMILES	O=C(c1cccs1)NCCc1c(C)[nH]c2c1cccc2
InChI	1/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,15,16,7,12,9,8,10,11,13,18,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d6;d9;s11;s12;s9;s15;s10s12;s13s16;d13;s7s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.0058,0;5.8614,-5.6368,0;.868,-.4978,0;.868,1.5138,0;5.86,-4.6353,0;4.91,-5.9445,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.9078,-4.3247,0;3.2858,.5023,0;4.5988,-3.3737,0;4.2858,.5024,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;4.3181,-5.138,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2659,-5.9306,0;.8677,-.9978,0;.868,2.0138,0;6.2645,-4.3413,0;4.7563,-6.4203,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	DB08235
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08235.sdf