CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104551_p0 (4732)

Formula C₂₃H₂₇N₃O₃S

MW 425.54

InChIKey GNGKCZAXIBDMIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

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 2.54

logP 4.4764

PSA 99.7

MR 119.638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.4739

PM7_Total_Energy_ev -4810.09134

PM7_Electronic_Energy_ev -39245.58209

PM7_Dipole_Debye 4.16076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 462.68

PM7_COSMO_Volue_cubic_ang 516.92

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.7983728182452876

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

SMILES c1ccc(cc1)CCS(=O)(=O)Nc2ccc(cc2)CCNCC(c3cccnc3)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(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

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/t23-/m0/s1

AuxInfo 1/0/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)/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6544,-10.7794,0;7.7891,-11.2807,0;8.6587,-9.7794,0;-.8675,.4975,0;6.9193,-10.7768,0;7.7889,-9.2755,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;-.8675,1.5027,0;.8675,1.5027,0;6.9148,-9.7717,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;3.4605,-3.0063,0;6.0495,-9.2704,0;3.4619,-2.0063,0;2.5981,-.505,0;5.1842,-8.7692,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;9.087,-11.03,0;7.7891,-11.7807,0;9.0925,-9.5306,0;-1.3001,.2469,0;6.4866,-11.0275,0;7.7911,-8.7755,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;5.7989,-9.7031,0;6.3001,-8.8378,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;4.9336,-9.2018,0;5.4348,-8.3365,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL104551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.sdf

Formula	C₂₃H₂₇N₃O₃S
MW	425.54
InChIKey	GNGKCZAXIBDMIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
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	2.54
logP	4.4764
PSA	99.7
MR	119.638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.4739
PM7_Total_Energy_ev	-4810.09134
PM7_Electronic_Energy_ev	-39245.58209
PM7_Dipole_Debye	4.16076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	462.68
PM7_COSMO_Volue_cubic_ang	516.92
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.7983728182452876
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-2-phenyl-ethanesulfonamide
SMILES	c1ccc(cc1)CCS(=O)(=O)Nc2ccc(cc2)CCNCC(c3cccnc3)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(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
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/t23-/m0/s1
AuxInfo	1/0/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)/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6544,-10.7794,0;7.7891,-11.2807,0;8.6587,-9.7794,0;-.8675,.4975,0;6.9193,-10.7768,0;7.7889,-9.2755,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;-.8675,1.5027,0;.8675,1.5027,0;6.9148,-9.7717,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;3.4605,-3.0063,0;6.0495,-9.2704,0;3.4619,-2.0063,0;2.5981,-.505,0;5.1842,-8.7692,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;9.087,-11.03,0;7.7891,-11.7807,0;9.0925,-9.5306,0;-1.3001,.2469,0;6.4866,-11.0275,0;7.7911,-8.7755,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;5.7989,-9.7031,0;6.3001,-8.8378,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;4.9336,-9.2018,0;5.4348,-8.3365,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL104551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104551_p0.sdf