CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12347 (10101)

Formula C₁₉H₂₀N₂O₂S

MW 340.44

InChIKey YCLREGRRHGLOAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.0514

PSA 85.49

MR 99.4844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.91347

PM7_Total_Energy_ev -3742.86507

PM7_Electronic_Energy_ev -28336.96324

PM7_Dipole_Debye 3.53054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 360.27

PM7_COSMO_Volue_cubic_ang 411.52

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.36147560296846

OPENEYE_Name 1-[(3-amino-2-methyl-phenyl)methyl]-4-[2-(2-thienyl)ethoxy]pyridin-2-one

SMILES c1cc(c(c(c1)N)C)Cn2ccc(cc2=O)OCCc3cccs3

Canonical_SMILES Nc1cccc(c1C)Cn1ccc(cc1=O)OCCc1cccs1

InChI 1/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

InChI_3D 1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,11,18,13,19,6,12,17,8,7,14,10,9,15,21,20,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;;;d11;s11d12;s12;s8;s7;s10;s18;s13s15s17;s9;d15;s14s19;s6s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:-.8697,5.5117,0;4.1846,-2.8369,0;-.8653,4.5117,0;.0001,6.0156,0;3.5135,-2.0936,0;3.6836,-3.7022,0;0,4.0104,0;.8698,4.5143,0;.8743,5.5194,0;2.5981,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.7351,4.013,0;0,3.0104,0;1.7321,-2,0;.866,-1.5,0;0,2.0104,0;1.7396,6.0207,0;1.735,2.0001,0;0,-1,0;2.7041,-3.499,0;-1.3034,5.7604,0;4.6819,-2.7846,0;-1.298,4.261,0;-.0021,6.5156,0;3.6173,-1.6045,0;3.8878,-4.1586,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4844,3.5803,0;1.9857,4.4456,0;2.1677,3.7623,0;.5,3.0104,0;-.5,3.0104,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;1.7388,6.5207,0;2.1729,5.7713,0;

Duplicates DB12347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.sdf

Formula	C₁₉H₂₀N₂O₂S
MW	340.44
InChIKey	YCLREGRRHGLOAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.0514
PSA	85.49
MR	99.4844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.91347
PM7_Total_Energy_ev	-3742.86507
PM7_Electronic_Energy_ev	-28336.96324
PM7_Dipole_Debye	3.53054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	360.27
PM7_COSMO_Volue_cubic_ang	411.52
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.36147560296846
OPENEYE_Name	1-[(3-amino-2-methyl-phenyl)methyl]-4-[2-(2-thienyl)ethoxy]pyridin-2-one
SMILES	c1cc(c(c(c1)N)C)Cn2ccc(cc2=O)OCCc3cccs3
Canonical_SMILES	Nc1cccc(c1C)Cn1ccc(cc1=O)OCCc1cccs1
InChI	1/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
InChI_3D	1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,11,18,13,19,6,12,17,8,7,14,10,9,15,21,20,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;;;d11;s11d12;s12;s8;s7;s10;s18;s13s15s17;s9;d15;s14s19;s6s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:-.8697,5.5117,0;4.1846,-2.8369,0;-.8653,4.5117,0;.0001,6.0156,0;3.5135,-2.0936,0;3.6836,-3.7022,0;0,4.0104,0;.8698,4.5143,0;.8743,5.5194,0;2.5981,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.7351,4.013,0;0,3.0104,0;1.7321,-2,0;.866,-1.5,0;0,2.0104,0;1.7396,6.0207,0;1.735,2.0001,0;0,-1,0;2.7041,-3.499,0;-1.3034,5.7604,0;4.6819,-2.7846,0;-1.298,4.261,0;-.0021,6.5156,0;3.6173,-1.6045,0;3.8878,-4.1586,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4844,3.5803,0;1.9857,4.4456,0;2.1677,3.7623,0;.5,3.0104,0;-.5,3.0104,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;1.7388,6.5207,0;2.1729,5.7713,0;
Duplicates	DB12347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12347.sdf