CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104551_p7 (4733)

Formula C₂₃H₂₈N₃O₃S

MW 426.55

InChIKey GNGKCZAXIBDMIT-JVNWKBNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

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 2.54

logP 3.0593

PSA 104.28

MR 120.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.86278

PM7_Total_Energy_ev -4817.23254

PM7_Electronic_Energy_ev -39514.52017

PM7_Dipole_Debye 19.96036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.329

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 464.88

PM7_COSMO_Volue_cubic_ang 520.12

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 11.329

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -7.6165

PM7_Electronigativity_ev 7.6165

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 7.812939023569023

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

SMILES c1ccc(cc1)CCS(=O)(=O)Nc2ccc(cc2)CC[NH2+]CC(c3cccnc3)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)CCc1ccccc1

InChI 1/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/p+1/fC23H28N3O3S/h25H/q+1

InChI_3D 1S/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/p+1/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,18,19,12,20,22,13,21,14,15,16,17,23,24,26,25,29,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;s15;s14;s18;;s19;s16s21;d12s13;s17;s20s21;;;s23;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s29;s26;/rC:14.5227,-1.3973,0;14.5241,-2.3973,0;13.6588,-.8935,0;-.8675,.4975,0;13.6529,-2.8987,0;12.7876,-1.3949,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;12.7802,-2.4,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;5.194,-2.0088,0;11.9134,-2.8987,0;4.3287,-1.5075,0;2.5981,-.505,0;11.0467,-3.3975,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;14.9561,-1.1479,0;14.9571,-2.6473,0;13.6603,-.3935,0;-1.3001,.2469,0;13.6536,-3.3987,0;12.3556,-1.143,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;12.1628,-3.3321,0;11.664,-2.4653,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;11.296,-3.8308,0;10.7973,-2.9641,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL104551_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.sdf

Formula	C₂₃H₂₈N₃O₃S
MW	426.55
InChIKey	GNGKCZAXIBDMIT-JVNWKBNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
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	2.54
logP	3.0593
PSA	104.28
MR	120.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.86278
PM7_Total_Energy_ev	-4817.23254
PM7_Electronic_Energy_ev	-39514.52017
PM7_Dipole_Debye	19.96036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.329
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	464.88
PM7_COSMO_Volue_cubic_ang	520.12
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	11.329
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-7.6165
PM7_Electronigativity_ev	7.6165
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	7.812939023569023
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(2-phenylethylsulfonylamino)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CCS(=O)(=O)Nc2ccc(cc2)CC[NH2+]CC(c3cccnc3)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)CCc1ccccc1
InChI	1/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/p+1/fC23H28N3O3S/h25H/q+1
InChI_3D	1S/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/p+1/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,18,19,12,20,22,13,21,14,15,16,17,23,24,26,25,29,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;;d5s6;s8d9;s7d13;s10d11;s15;s14;s18;;s19;s16s21;d12s13;s17;s20s21;;;s23;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s29;s26;/rC:14.5227,-1.3973,0;14.5241,-2.3973,0;13.6588,-.8935,0;-.8675,.4975,0;13.6529,-2.8987,0;12.7876,-1.3949,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;12.7802,-2.4,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;5.194,-2.0088,0;11.9134,-2.8987,0;4.3287,-1.5075,0;2.5981,-.505,0;11.0467,-3.3975,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;14.9561,-1.1479,0;14.9571,-2.6473,0;13.6603,-.3935,0;-1.3001,.2469,0;13.6536,-3.3987,0;12.3556,-1.143,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;12.1628,-3.3321,0;11.664,-2.4653,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;11.296,-3.8308,0;10.7973,-2.9641,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL104551_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p7.sdf