CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109288_p0 (9971)

Formula C₁₉H₂₆ClN₃O₃S

MW 411.95

InChIKey AULBTWGSEOLSAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.92

PSA 81.26

MR 110.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.04299

PM7_Total_Energy_ev -4572.42395

PM7_Electronic_Energy_ev -36007.41416

PM7_Dipole_Debye 7.38153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 418.3

PM7_COSMO_Volue_cubic_ang 485.88

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 2.69945242151375

OPENEYE_Name (1~{R})-1-(3-chlorophenyl)-2-[2-[4-[dimethylsulfamoyl(methyl)amino]phenyl]ethylamino]ethanol

SMILES c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)N(C)S(=O)(=O)N(C)C)O

Canonical_SMILES Clc1cccc(c1)[C@H](CNCCc1ccc(cc1)N(S(=O)(=O)N(C)C)C)O

InChI 1/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3

InChI_3D 1S/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:14,15,13,1,2,7,3,4,5,6,16,17,8,18,9,10,12,11,19,27,20,22,21,25,23,24,26/E:(1,2)(7,8)(9,10)(25,26)/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s9;s16;;s10s18;s17s18;s11s13;s14s15;;;s19;s21s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;/rC:-.8675,.4975,0;;2.5908,-4.5025,0;4.3258,-4.505,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;0,2.0104,0;2.5879,-7.5154,0;6.052,-7.5204,0;5.1838,-9.0192,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;3.4547,-7.0167,0;5.1853,-8.0192,0;3.8187,-8.3832,0;4.8212,-6.6526,0;2.2341,.8615,0;4.32,-7.5179,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3386,-7.082,0;2.8373,-7.9488,0;2.1546,-7.7648,0;5.8027,-7.0871,0;6.3014,-7.9538,0;6.4854,-7.2711,0;5.6838,-9.0199,0;4.6838,-9.0184,0;5.1831,-9.5192,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL109288_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.sdf

Formula	C₁₉H₂₆ClN₃O₃S
MW	411.95
InChIKey	AULBTWGSEOLSAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.92
PSA	81.26
MR	110.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.04299
PM7_Total_Energy_ev	-4572.42395
PM7_Electronic_Energy_ev	-36007.41416
PM7_Dipole_Debye	7.38153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	418.3
PM7_COSMO_Volue_cubic_ang	485.88
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	2.69945242151375
OPENEYE_Name	(1~{R})-1-(3-chlorophenyl)-2-[2-[4-[dimethylsulfamoyl(methyl)amino]phenyl]ethylamino]ethanol
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)N(C)S(=O)(=O)N(C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](CNCCc1ccc(cc1)N(S(=O)(=O)N(C)C)C)O
InChI	1/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3
InChI_3D	1S/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:14,15,13,1,2,7,3,4,5,6,16,17,8,18,9,10,12,11,19,27,20,22,21,25,23,24,26/E:(1,2)(7,8)(9,10)(25,26)/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s9;s16;;s10s18;s17s18;s11s13;s14s15;;;s19;s21s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;/rC:-.8675,.4975,0;;2.5908,-4.5025,0;4.3258,-4.505,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;0,2.0104,0;2.5879,-7.5154,0;6.052,-7.5204,0;5.1838,-9.0192,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;3.4547,-7.0167,0;5.1853,-8.0192,0;3.8187,-8.3832,0;4.8212,-6.6526,0;2.2341,.8615,0;4.32,-7.5179,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3386,-7.082,0;2.8373,-7.9488,0;2.1546,-7.7648,0;5.8027,-7.0871,0;6.3014,-7.9538,0;6.4854,-7.2711,0;5.6838,-9.0199,0;4.6838,-9.0184,0;5.1831,-9.5192,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL109288_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p0.sdf