CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104127_p0 (4267)

Formula C₁₆H₂₁N₃O₃S

MW 335.42

InChIKey JFACMLJLCHXCTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.8635

PSA 99.7

MR 90.3442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.43854

PM7_Total_Energy_ev -3869.51197

PM7_Electronic_Energy_ev -27056.0468

PM7_Dipole_Debye 4.38469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 364.14

PM7_COSMO_Volue_cubic_ang 398.13

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.8070206005586593

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)C

InChI 1/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3

InChI_3D 1S/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,6,13,7,14,8,15,9,10,11,16,17,19,18,22,20,21,23/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:44cCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9;s13;;s10s15;d7s8;s11;s14s15;;;s16;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s22;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;9.3259,4.3654,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.323,2.3654,0;3.4634,-1.0063,0;10.3244,3.364,0;8.3244,3.3669,0;1.2315,-.8691,0;9.3244,3.3654,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8259,4.3662,0;9.8259,4.3647,0;9.3266,4.8654,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;9.7556,2.1148,0;3.4627,-1.5063,0;1.4809,-1.3024,0;

Duplicates CHEMBL104127_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.sdf

Formula	C₁₆H₂₁N₃O₃S
MW	335.42
InChIKey	JFACMLJLCHXCTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.8635
PSA	99.7
MR	90.3442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.43854
PM7_Total_Energy_ev	-3869.51197
PM7_Electronic_Energy_ev	-27056.0468
PM7_Dipole_Debye	4.38469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	364.14
PM7_COSMO_Volue_cubic_ang	398.13
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.8070206005586593
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)C
InChI	1/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3
InChI_3D	1S/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,6,13,7,14,8,15,9,10,11,16,17,19,18,22,20,21,23/E:(4,5)(6,7)(21,22)/CRV:23.6/rA:44cCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9;s13;;s10s15;d7s8;s11;s14s15;;;s16;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s22;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;9.3259,4.3654,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.323,2.3654,0;3.4634,-1.0063,0;10.3244,3.364,0;8.3244,3.3669,0;1.2315,-.8691,0;9.3244,3.3654,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8259,4.3662,0;9.8259,4.3647,0;9.3266,4.8654,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;9.7556,2.1148,0;3.4627,-1.5063,0;1.4809,-1.3024,0;
Duplicates	CHEMBL104127_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p0.sdf