CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104127_p7 (4268)

Formula C₁₆H₂₂N₃O₃S

MW 336.43

InChIKey JFACMLJLCHXCTC-LAPNSDIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.4464

PSA 104.28

MR 91.6019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.34845

PM7_Total_Energy_ev -3876.62975

PM7_Electronic_Energy_ev -27497.07547

PM7_Dipole_Debye 14.71918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 366.11

PM7_COSMO_Volue_cubic_ang 401.91

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -7.831

PM7_Electronigativity_ev 7.831

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 7.844021616781785

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(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/p+1/fC16H22N3O3S/h18H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;;4.3868,4.8121,0;5.8881,3.9424,0;4.8906,5.6819,0;6.3919,4.8122,0;-.8675,1.5027,0;.8675,1.5027,0;4.8881,3.9468,0;.8675,.4975,0;5.8958,5.6864,0;5.7755,8.9342,0;4.3868,3.0815,0;3.8855,2.2162,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;6.773,7.2007,0;3.3843,1.3509,0;7.141,8.5662,0;5.4075,7.5687,0;3.2471,-.881,0;6.2742,8.0674,0;-1.3001,.2469,0;0,-.5,0;3.8868,4.8121,0;6.1368,3.5087,0;4.64,6.1146,0;6.8919,4.81,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3421,8.6848,0;6.2089,9.1835,0;5.5261,9.3675,0;4.8194,2.8309,0;3.9541,3.3321,0;4.3182,1.9656,0;3.4529,2.4668,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;7.273,7.1999,0;3.8169,1.1003,0;3.2463,-1.381,0;2.9516,1.6015,0;

Duplicates CHEMBL104127_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.sdf

Formula	C₁₆H₂₂N₃O₃S
MW	336.43
InChIKey	JFACMLJLCHXCTC-LAPNSDIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.4464
PSA	104.28
MR	91.6019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.34845
PM7_Total_Energy_ev	-3876.62975
PM7_Electronic_Energy_ev	-27497.07547
PM7_Dipole_Debye	14.71918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	366.11
PM7_COSMO_Volue_cubic_ang	401.91
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-7.831
PM7_Electronigativity_ev	7.831
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	7.844021616781785
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(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/p+1/fC16H22N3O3S/h18H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;;4.3868,4.8121,0;5.8881,3.9424,0;4.8906,5.6819,0;6.3919,4.8122,0;-.8675,1.5027,0;.8675,1.5027,0;4.8881,3.9468,0;.8675,.4975,0;5.8958,5.6864,0;5.7755,8.9342,0;4.3868,3.0815,0;3.8855,2.2162,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;6.773,7.2007,0;3.3843,1.3509,0;7.141,8.5662,0;5.4075,7.5687,0;3.2471,-.881,0;6.2742,8.0674,0;-1.3001,.2469,0;0,-.5,0;3.8868,4.8121,0;6.1368,3.5087,0;4.64,6.1146,0;6.8919,4.81,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3421,8.6848,0;6.2089,9.1835,0;5.5261,9.3675,0;4.8194,2.8309,0;3.9541,3.3321,0;4.3182,1.9656,0;3.4529,2.4668,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;7.273,7.1999,0;3.8169,1.1003,0;3.2463,-1.381,0;2.9516,1.6015,0;
Duplicates	CHEMBL104127_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104127_p7.sdf