CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183399 (98213)

Formula C₁₆H₂₀N₂O₂S

MW 304.41

InChIKey ZPLUIVARSVCDNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.5782

PSA 67.44

MR 86.1807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.56363

PM7_Total_Energy_ev -3374.99463

PM7_Electronic_Energy_ev -26205.6916

PM7_Dipole_Debye 7.68533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 299.78

PM7_COSMO_Volue_cubic_ang 368.04

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.6244105637056716

OPENEYE_Name 2,3,4,5,6-pentamethyl-~{N}-(3-pyridyl)benzenesulfonamide

SMILES c1cc(cnc1)NS(=O)(=O)c2c(c(c(c(c2C)C)C)C)C

Canonical_SMILES Cc1c(C)c(C)c(c(c1S(=O)(=O)Nc1cccnc1)C)C

InChI 1/C16H20N2O2S/c1-10-11(2)13(4)16(14(5)12(10)3)21(19,20)18-15-7-6-8-17-9-15/h6-9,18H,1-5H3

InChI_3D 1S/C16H20N2O2S/c1-10-11(2)13(4)16(14(5)12(10)3)21(19,20)18-15-7-6-8-17-9-15/h6-9,18H,1-5H3

AuxInfo 1/0/N:12,13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,17,18,19,20,21/E:(2,3)(4,5)(11,12)(13,14)(19,20)/CRV:21.6/rA:41nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;s6;d7;s2d4;d8s9;s5;s6;s7;s8;s9;d3s4;s10;;;s11s18d19d20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.8589,2.3705,0;5.8603,1.3704,0;4.995,2.8742,0;4.9891,.8691,0;4.1238,2.3729,0;.8675,.4975,0;4.1164,1.3678,0;6.7256,2.8692,0;6.7264,.8704,0;4.9979,3.8742,0;4.9906,-.1309,0;3.2599,2.8767,0;0,2.0104,0;1.7328,-.0038,0;3.0983,-.3718,0;2.1008,1.3617,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.975,2.4358,0;6.4763,3.3026,0;7.159,3.1186,0;6.9764,1.3034,0;7.1594,.6204,0;6.4764,.4374,0;4.4979,3.8757,0;5.4979,3.8728,0;4.9994,4.3742,0;5.4906,-.1302,0;4.4906,-.1317,0;4.9913,-.6309,0;3.008,2.4448,0;3.5118,3.3086,0;2.828,3.1286,0;1.7321,-.5038,0;

Duplicates ChEBI183399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.sdf

Formula	C₁₆H₂₀N₂O₂S
MW	304.41
InChIKey	ZPLUIVARSVCDNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.5782
PSA	67.44
MR	86.1807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.56363
PM7_Total_Energy_ev	-3374.99463
PM7_Electronic_Energy_ev	-26205.6916
PM7_Dipole_Debye	7.68533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	299.78
PM7_COSMO_Volue_cubic_ang	368.04
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.6244105637056716
OPENEYE_Name	2,3,4,5,6-pentamethyl-~{N}-(3-pyridyl)benzenesulfonamide
SMILES	c1cc(cnc1)NS(=O)(=O)c2c(c(c(c(c2C)C)C)C)C
Canonical_SMILES	Cc1c(C)c(C)c(c(c1S(=O)(=O)Nc1cccnc1)C)C
InChI	1/C16H20N2O2S/c1-10-11(2)13(4)16(14(5)12(10)3)21(19,20)18-15-7-6-8-17-9-15/h6-9,18H,1-5H3
InChI_3D	1S/C16H20N2O2S/c1-10-11(2)13(4)16(14(5)12(10)3)21(19,20)18-15-7-6-8-17-9-15/h6-9,18H,1-5H3
AuxInfo	1/0/N:12,13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,17,18,19,20,21/E:(2,3)(4,5)(11,12)(13,14)(19,20)/CRV:21.6/rA:41nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;s6;d7;s2d4;d8s9;s5;s6;s7;s8;s9;d3s4;s10;;;s11s18d19d20;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.8589,2.3705,0;5.8603,1.3704,0;4.995,2.8742,0;4.9891,.8691,0;4.1238,2.3729,0;.8675,.4975,0;4.1164,1.3678,0;6.7256,2.8692,0;6.7264,.8704,0;4.9979,3.8742,0;4.9906,-.1309,0;3.2599,2.8767,0;0,2.0104,0;1.7328,-.0038,0;3.0983,-.3718,0;2.1008,1.3617,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.975,2.4358,0;6.4763,3.3026,0;7.159,3.1186,0;6.9764,1.3034,0;7.1594,.6204,0;6.4764,.4374,0;4.4979,3.8757,0;5.4979,3.8728,0;4.9994,4.3742,0;5.4906,-.1302,0;4.4906,-.1317,0;4.9913,-.6309,0;3.008,2.4448,0;3.5118,3.3086,0;2.828,3.1286,0;1.7321,-.5038,0;
Duplicates	ChEBI183399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183399.sdf