CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101471_p0 (1553)

Formula C₁₈H₂₄N₂O₃S

MW 348.46

InChIKey ORHUMPBLNSWVNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.895

PSA 67.02

MR 97.9737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.69164

PM7_Total_Energy_ev -3969.17744

PM7_Electronic_Energy_ev -32441.13244

PM7_Dipole_Debye 8.26094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 338.87

PM7_COSMO_Volue_cubic_ang 435.63

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.093196007816862

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

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

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

InChI 1/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3

InChI_3D 1S/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,18,17,9,10,11,12,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:24.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s16;s11;s13s17s18;;;s12s14;s15s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;-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;-.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;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-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 CHEMBL101471_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.sdf

Formula	C₁₈H₂₄N₂O₃S
MW	348.46
InChIKey	ORHUMPBLNSWVNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.895
PSA	67.02
MR	97.9737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.69164
PM7_Total_Energy_ev	-3969.17744
PM7_Electronic_Energy_ev	-32441.13244
PM7_Dipole_Debye	8.26094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	338.87
PM7_COSMO_Volue_cubic_ang	435.63
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.093196007816862
OPENEYE_Name	~{N}-[4-[2-[(4-methoxyphenyl)methyl-methyl-amino]ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1CCN(C)Cc2ccc(cc2)OC)NS(=O)(=O)C
Canonical_SMILES	COc1ccc(cc1)CN(CCc1ccc(cc1)NS(=O)(=O)C)C
InChI	1/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3
InChI_3D	1S/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,18,17,9,10,11,12,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:24.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s16;s11;s13s17s18;;;s12s14;s15s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;-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;-.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;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-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	CHEMBL101471_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p0.sdf