CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100975 (1031)

Formula C₁₉H₂₄N₂O₄S

MW 376.47

InChIKey TZCVDFMUSBTBIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.8117

PSA 84.09

MR 102.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.01741

PM7_Total_Energy_ev -4388.06259

PM7_Electronic_Energy_ev -33889.51715

PM7_Dipole_Debye 2.53579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 395.62

PM7_COSMO_Volue_cubic_ang 454.93

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.58548612242523

OPENEYE_Name ~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]-~{N}-[(4-methoxyphenyl)methyl]acetamide

SMILES c1cc(ccc1CCN(C(=O)C)Cc2ccc(cc2)OC)NS(=O)(=O)C

Canonical_SMILES COc1ccc(cc1)CN(C(=O)C)CCc1ccc(cc1)NS(=O)(=O)C

InChI 1/C19H24N2O4S/c1-15(22)21(14-17-6-10-19(25-2)11-7-17)13-12-16-4-8-18(9-5-16)20-26(3,23)24/h4-11,20H,12-14H2,1-3H3

InChI_3D 1S/C19H24N2O4S/c1-15(22)21(14-17-6-10-19(25-2)11-7-17)13-12-16-4-8-18(9-5-16)20-26(3,23)24/h4-11,20H,12-14H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,19,18,13,9,10,11,12,20,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s9;s10;s17;s11;s13s18s19;d13;;;s12s15;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-5,0;-2.5966,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.5026,0;-3.4672,-4.0001,0;;-1.7321,-4,0;0,2.0104,0;-3.4731,-5.0052,0;.866,-3.5,0;.866,-4.5,0;-4.3391,-6.5052,0;-1.7321,4.7604,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,3.7604,0;0,-3,0;1.7321,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-4.3391,-5.5052,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-5.2494,0;-2.5959,-2.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-6.0026,0;-3.8995,-3.7488,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-3.8391,-6.5052,0;-4.8391,-6.5052,0;-4.3391,-7.0052,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;.433,4.0104,0;

Duplicates CHEMBL100975

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.sdf

Formula	C₁₉H₂₄N₂O₄S
MW	376.47
InChIKey	TZCVDFMUSBTBIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.8117
PSA	84.09
MR	102.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.01741
PM7_Total_Energy_ev	-4388.06259
PM7_Electronic_Energy_ev	-33889.51715
PM7_Dipole_Debye	2.53579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	395.62
PM7_COSMO_Volue_cubic_ang	454.93
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.58548612242523
OPENEYE_Name	~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]-~{N}-[(4-methoxyphenyl)methyl]acetamide
SMILES	c1cc(ccc1CCN(C(=O)C)Cc2ccc(cc2)OC)NS(=O)(=O)C
Canonical_SMILES	COc1ccc(cc1)CN(C(=O)C)CCc1ccc(cc1)NS(=O)(=O)C
InChI	1/C19H24N2O4S/c1-15(22)21(14-17-6-10-19(25-2)11-7-17)13-12-16-4-8-18(9-5-16)20-26(3,23)24/h4-11,20H,12-14H2,1-3H3
InChI_3D	1S/C19H24N2O4S/c1-15(22)21(14-17-6-10-19(25-2)11-7-17)13-12-16-4-8-18(9-5-16)20-26(3,23)24/h4-11,20H,12-14H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,19,18,13,9,10,11,12,20,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s9;s10;s17;s11;s13s18s19;d13;;;s12s15;s16s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-5,0;-2.5966,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.5026,0;-3.4672,-4.0001,0;;-1.7321,-4,0;0,2.0104,0;-3.4731,-5.0052,0;.866,-3.5,0;.866,-4.5,0;-4.3391,-6.5052,0;-1.7321,4.7604,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,3.7604,0;0,-3,0;1.7321,-3,0;-.366,5.1264,0;-1.366,3.3944,0;-4.3391,-5.5052,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-5.2494,0;-2.5959,-2.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-6.0026,0;-3.8995,-3.7488,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-3.8391,-6.5052,0;-4.8391,-6.5052,0;-4.3391,-7.0052,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;.433,4.0104,0;
Duplicates	CHEMBL100975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100975.sdf