CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188749 (103040)

Formula C₁₈H₁₈N₂O₃S

MW 342.41

InChIKey CFCNBGSSPSUGEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.5837

PSA 76.67

MR 93.4247

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.67085

PM7_Total_Energy_ev -3887.88794

PM7_Electronic_Energy_ev -31189.69911

PM7_Dipole_Debye 8.0126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 315.81

PM7_COSMO_Volue_cubic_ang 398.39

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 2.914083333333333

OPENEYE_Name 4-ethoxy-~{N}-(2-pyridylmethyl)naphthalene-1-sulfonamide

SMILES c1ccc2c(c1)c(ccc2S(=O)(=O)NCc3ccccn3)OCC

Canonical_SMILES CCOc1ccc(c2c1cccc2)S(=O)(=O)NCc1ccccn1

InChI 1/C18H18N2O3S/c1-2-23-17-10-11-18(16-9-4-3-8-15(16)17)24(21,22)20-13-14-7-5-6-12-19-14/h3-12,20H,2,13H2,1H3

InChI_3D 1S/C18H18N2O3S/c1-2-23-17-10-11-18(16-9-4-3-8-15(16)17)24(21,22)20-13-14-7-5-6-12-19-14/h3-12,20H,2,13H2,1H3

AuxInfo 1/0/N:16,18,1,2,3,4,9,5,6,7,8,10,17,15,11,12,13,14,19,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s7;s3;s4;d5;d6s11;d7s11;d8s12;d9;;s15;s16;d10s15;s17;;;s13s18;s14s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s20;/rC:.0098,6.7607,0;.0095,5.755,0;;-.8675,.4975,0;.8779,7.2583,0;.8773,5.247,0;3.4846,6.7575,0;3.483,5.7518,0;.8675,.4975,0;-.8675,1.5027,0;1.7469,6.7602,0;1.7453,5.7545,0;2.6138,7.2589,0;2.6106,5.2476,0;.8675,1.5027,0;4.3461,9.2586,0;1.735,2.0001,0;3.48,8.7587,0;0,2.0104,0;2.6025,2.4976,0;3.6054,3.4946,0;1.6054,3.5005,0;2.6139,8.2589,0;2.6054,3.4976,0;-.4228,7.0114,0;-.4243,5.5064,0;0,-.5,0;-1.3001,.2469,0;.8778,7.7583,0;.8772,4.747,0;3.9177,7.0075,0;3.9159,5.5016,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0962,9.6916,0;4.5961,8.8255,0;4.7792,9.5085,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2301,9.1918,0;3.73,8.3257,0;3.0348,2.2463,0;

Duplicates ChEBI188749

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.sdf

Formula	C₁₈H₁₈N₂O₃S
MW	342.41
InChIKey	CFCNBGSSPSUGEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.5837
PSA	76.67
MR	93.4247
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.67085
PM7_Total_Energy_ev	-3887.88794
PM7_Electronic_Energy_ev	-31189.69911
PM7_Dipole_Debye	8.0126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	315.81
PM7_COSMO_Volue_cubic_ang	398.39
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	2.914083333333333
OPENEYE_Name	4-ethoxy-~{N}-(2-pyridylmethyl)naphthalene-1-sulfonamide
SMILES	c1ccc2c(c1)c(ccc2S(=O)(=O)NCc3ccccn3)OCC
Canonical_SMILES	CCOc1ccc(c2c1cccc2)S(=O)(=O)NCc1ccccn1
InChI	1/C18H18N2O3S/c1-2-23-17-10-11-18(16-9-4-3-8-15(16)17)24(21,22)20-13-14-7-5-6-12-19-14/h3-12,20H,2,13H2,1H3
InChI_3D	1S/C18H18N2O3S/c1-2-23-17-10-11-18(16-9-4-3-8-15(16)17)24(21,22)20-13-14-7-5-6-12-19-14/h3-12,20H,2,13H2,1H3
AuxInfo	1/0/N:16,18,1,2,3,4,9,5,6,7,8,10,17,15,11,12,13,14,19,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s7;s3;s4;d5;d6s11;d7s11;d8s12;d9;;s15;s16;d10s15;s17;;;s13s18;s14s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s20;/rC:.0098,6.7607,0;.0095,5.755,0;;-.8675,.4975,0;.8779,7.2583,0;.8773,5.247,0;3.4846,6.7575,0;3.483,5.7518,0;.8675,.4975,0;-.8675,1.5027,0;1.7469,6.7602,0;1.7453,5.7545,0;2.6138,7.2589,0;2.6106,5.2476,0;.8675,1.5027,0;4.3461,9.2586,0;1.735,2.0001,0;3.48,8.7587,0;0,2.0104,0;2.6025,2.4976,0;3.6054,3.4946,0;1.6054,3.5005,0;2.6139,8.2589,0;2.6054,3.4976,0;-.4228,7.0114,0;-.4243,5.5064,0;0,-.5,0;-1.3001,.2469,0;.8778,7.7583,0;.8772,4.747,0;3.9177,7.0075,0;3.9159,5.5016,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0962,9.6916,0;4.5961,8.8255,0;4.7792,9.5085,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2301,9.1918,0;3.73,8.3257,0;3.0348,2.2463,0;
Duplicates	ChEBI188749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188749.sdf