CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12378 (10138)

Formula C₁₉H₂₀N₂O₃S

MW 356.44

InChIKey JTMITOKKUMVWRT-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 5.2799

PSA 82.7

MR 98.4644

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.89265

PM7_Total_Energy_ev -4037.88736

PM7_Electronic_Energy_ev -30770.13221

PM7_Dipole_Debye 4.38587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 373.36

PM7_COSMO_Volue_cubic_ang 415.66

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.8876149425287356

OPENEYE_Name 4-[2-(4-ethoxyphenyl)-4-methyl-pyrrol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1c2cc(cn2c3ccc(cc3)S(=O)(=O)N)C)OCC

Canonical_SMILES CCOc1ccc(cc1)c1cc(cn1c1ccc(cc1)S(=O)(=O)N)C

InChI 1/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)

AuxInfo 1/1/N:18,17,19,1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,21,20,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s9d10;s3d4;s5d6;s7d8;d9s11;s12;;s18;s10s13s16;;;;s14s19;s15s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.3701,3.7888,0;1.3649,3.7914,0;-2.9548,.899,0;-2.4193,2.5493,0;-.3717,4.794,0;1.3633,4.7966,0;;1.3133,.9518,0;-1.2577,1.2604,0;1.0015,0,0;.4981,3.2926,0;-3.1699,1.8809,0;.4951,5.303,0;-.3065,.9518,0;1.5883,-.8097,0;-5.6069,.8506,0;-4.864,1.5201,0;.5008,1.5426,0;.492,7.303,0;-.5065,6.3015,0;1.4935,6.3045,0;-4.1211,2.1895,0;.4935,6.303,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.8024,3.5375,0;1.7979,3.5415,0;-3.3252,.5632,0;-2.522,3.0387,0;-.8058,5.042,0;1.7967,5.046,0;-.2944,-.4041,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-5.1987,1.8915,0;-4.5293,1.1486,0;.0586,7.5523,0;.9246,7.5537,0;

Duplicates DB12378

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.sdf

Formula	C₁₉H₂₀N₂O₃S
MW	356.44
InChIKey	JTMITOKKUMVWRT-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	5.2799
PSA	82.7
MR	98.4644
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.89265
PM7_Total_Energy_ev	-4037.88736
PM7_Electronic_Energy_ev	-30770.13221
PM7_Dipole_Debye	4.38587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	373.36
PM7_COSMO_Volue_cubic_ang	415.66
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.8876149425287356
OPENEYE_Name	4-[2-(4-ethoxyphenyl)-4-methyl-pyrrol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(cn2c3ccc(cc3)S(=O)(=O)N)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1cc(cn1c1ccc(cc1)S(=O)(=O)N)C
InChI	1/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
AuxInfo	1/1/N:18,17,19,1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,21,20,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s9d10;s3d4;s5d6;s7d8;d9s11;s12;;s18;s10s13s16;;;;s14s19;s15s21d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.3701,3.7888,0;1.3649,3.7914,0;-2.9548,.899,0;-2.4193,2.5493,0;-.3717,4.794,0;1.3633,4.7966,0;;1.3133,.9518,0;-1.2577,1.2604,0;1.0015,0,0;.4981,3.2926,0;-3.1699,1.8809,0;.4951,5.303,0;-.3065,.9518,0;1.5883,-.8097,0;-5.6069,.8506,0;-4.864,1.5201,0;.5008,1.5426,0;.492,7.303,0;-.5065,6.3015,0;1.4935,6.3045,0;-4.1211,2.1895,0;.4935,6.303,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.8024,3.5375,0;1.7979,3.5415,0;-3.3252,.5632,0;-2.522,3.0387,0;-.8058,5.042,0;1.7967,5.046,0;-.2944,-.4041,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.2721,.4792,0;-5.9416,1.2221,0;-5.9783,.5159,0;-5.1987,1.8915,0;-4.5293,1.1486,0;.0586,7.5523,0;.9246,7.5537,0;
Duplicates	DB12378
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12378.sdf