CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11873 (9593)

Formula C₂₀H₁₆N₂O₂S

MW 348.42

InChIKey YYBOLPLTQDKXPM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.72878

PSA 99.28

MR 99.8458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.88819

PM7_Total_Energy_ev -3811.63064

PM7_Electronic_Energy_ev -29792.0202

PM7_Dipole_Debye 2.97757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.562

PM7_COSMO_Area_square_ang 340.58

PM7_COSMO_Volue_cubic_ang 414.19

PM7_Electron_Affinity_ev 1.562

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.7830321052631577

OPENEYE_Name 2-[[3-(4-cyano-1-naphthyl)-4-pyridyl]sulfanyl]-2-methyl-propanoic acid

SMILES C(#N)c1ccc(c2c1cccc2)c3cnccc3SC(C(=O)O)(C)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1cnccc1SC(C(=O)O)(C)C

InChI 1/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)

AuxInfo 1/1/N:18,19,2,3,5,6,4,7,8,9,1,10,11,12,13,14,15,16,17,20,21,22,23,24,25/E:(1,2)(23,24)/F:18,19,2,3,5,6,4,7,8,9,1,10,11,12,13,14,15,16,17,20,21,22,24,23,25/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10s14;s8d15;;;;s17s18s19;t1;s9d10;d17;s17;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s24;/rC:4.9902,-1.8843,0;4.9903,1.12,0;4.1187,1.6218,0;3.2547,-1.8903,0;4.9887,.1195,0;3.2456,1.123,0;2.3838,-1.3874,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1235,-1.3855,0;4.1236,-.3854,0;3.2527,.1175,0;2.3818,-.3797,0;.8675,.4975,0;;-1.7321,-2.75,0;-.366,-3.116,0;-1.366,-1.384,0;-.866,-2.25,0;5.8569,-2.3832,0;0,2.0104,0;-1.7321,-3.75,0;-2.5981,-2.25,0;0,-1.75,0;5.4234,1.3699,0;4.1196,2.1218,0;3.2554,-2.3903,0;5.4221,-.1299,0;2.8123,1.3725,0;1.951,-1.6378,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,-2.866,0;-.799,-3.366,0;-.116,-3.549,0;-1.799,-1.634,0;-.933,-1.134,0;-1.616,-.951,0;-3.0311,-2.5,0;

Duplicates DB11873

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.sdf

Formula	C₂₀H₁₆N₂O₂S
MW	348.42
InChIKey	YYBOLPLTQDKXPM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.72878
PSA	99.28
MR	99.8458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.88819
PM7_Total_Energy_ev	-3811.63064
PM7_Electronic_Energy_ev	-29792.0202
PM7_Dipole_Debye	2.97757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.562
PM7_COSMO_Area_square_ang	340.58
PM7_COSMO_Volue_cubic_ang	414.19
PM7_Electron_Affinity_ev	1.562
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.7830321052631577
OPENEYE_Name	2-[[3-(4-cyano-1-naphthyl)-4-pyridyl]sulfanyl]-2-methyl-propanoic acid
SMILES	C(#N)c1ccc(c2c1cccc2)c3cnccc3SC(C(=O)O)(C)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1cnccc1SC(C(=O)O)(C)C
InChI	1/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
AuxInfo	1/1/N:18,19,2,3,5,6,4,7,8,9,1,10,11,12,13,14,15,16,17,20,21,22,23,24,25/E:(1,2)(23,24)/F:18,19,2,3,5,6,4,7,8,9,1,10,11,12,13,14,15,16,17,20,21,22,24,23,25/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10s14;s8d15;;;;s17s18s19;t1;s9d10;d17;s17;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s24;/rC:4.9902,-1.8843,0;4.9903,1.12,0;4.1187,1.6218,0;3.2547,-1.8903,0;4.9887,.1195,0;3.2456,1.123,0;2.3838,-1.3874,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1235,-1.3855,0;4.1236,-.3854,0;3.2527,.1175,0;2.3818,-.3797,0;.8675,.4975,0;;-1.7321,-2.75,0;-.366,-3.116,0;-1.366,-1.384,0;-.866,-2.25,0;5.8569,-2.3832,0;0,2.0104,0;-1.7321,-3.75,0;-2.5981,-2.25,0;0,-1.75,0;5.4234,1.3699,0;4.1196,2.1218,0;3.2554,-2.3903,0;5.4221,-.1299,0;2.8123,1.3725,0;1.951,-1.6378,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,-2.866,0;-.799,-3.366,0;-.116,-3.549,0;-1.799,-1.634,0;-.933,-1.134,0;-1.616,-.951,0;-3.0311,-2.5,0;
Duplicates	DB11873
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11873.sdf