CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111319_p7 (12313)

Formula C₁₈H₂₅ClN₃O₃S

MW 398.93

InChIKey UBXCXOLZLXDFSH-RYTUGRTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5516

PSA 94.63

MR 106.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.30758

PM7_Total_Energy_ev -4429.81253

PM7_Electronic_Energy_ev -33917.99798

PM7_Dipole_Debye 15.86931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.18

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 410.63

PM7_COSMO_Volue_cubic_ang 463.57

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 11.18

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.5245

PM7_Electronigativity_ev 7.5245

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 7.744234749008344

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

SMILES c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N(C)C)O

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)N(C)C)O

InChI 1/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/p+1/fC18H25ClN3O3S/h20H/q+1

InChI_3D 1S/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:13,14,1,2,7,3,4,5,6,15,16,8,17,9,10,12,11,18,26,20,19,21,24,22,23,25/E:(1,2)(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;s9;s15;;s10s17;s11;s16s17;s13s14;;;s18;s19s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s20;/rC:-.8675,.4975,0;;5.5699,.3708,0;7.0712,-.4989,0;6.0738,1.2406,0;7.5751,.3709,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-.4945,0;.8675,.4975,0;7.0789,1.2451,0;0,2.0104,0;5.9586,4.4943,0;7.4599,5.3582,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;7.9561,2.7594,0;3.4634,-1.0063,0;6.9586,4.4929,0;6.5906,3.1274,0;8.3241,4.1249,0;2.2341,.8615,0;7.4574,3.6261,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.0699,.3708,0;7.32,-.9326,0;5.8231,1.6733,0;8.0751,.3687,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9579,3.9943,0;5.9594,4.9943,0;5.4586,4.495,0;7.0272,5.6088,0;7.8925,5.1075,0;7.7105,5.7908,0;5.6266,-2.2594,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;8.4561,2.7586,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL111319_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.sdf

Formula	C₁₈H₂₅ClN₃O₃S
MW	398.93
InChIKey	UBXCXOLZLXDFSH-RYTUGRTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5516
PSA	94.63
MR	106.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.30758
PM7_Total_Energy_ev	-4429.81253
PM7_Electronic_Energy_ev	-33917.99798
PM7_Dipole_Debye	15.86931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.18
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	410.63
PM7_COSMO_Volue_cubic_ang	463.57
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	11.18
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.5245
PM7_Electronigativity_ev	7.5245
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	7.744234749008344
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-(dimethylsulfamoylamino)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N(C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)N(C)C)O
InChI	1/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/p+1/fC18H25ClN3O3S/h20H/q+1
InChI_3D	1S/C18H24ClN3O3S/c1-22(2)26(24,25)21-17-8-6-14(7-9-17)10-11-20-13-18(23)15-4-3-5-16(19)12-15/h3-9,12,18,20-21,23H,10-11,13H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:13,14,1,2,7,3,4,5,6,15,16,8,17,9,10,12,11,18,26,20,19,21,24,22,23,25/E:(1,2)(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;s9;s15;;s10s17;s11;s16s17;s13s14;;;s18;s19s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s20;/rC:-.8675,.4975,0;;5.5699,.3708,0;7.0712,-.4989,0;6.0738,1.2406,0;7.5751,.3709,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-.4945,0;.8675,.4975,0;7.0789,1.2451,0;0,2.0104,0;5.9586,4.4943,0;7.4599,5.3582,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;7.9561,2.7594,0;3.4634,-1.0063,0;6.9586,4.4929,0;6.5906,3.1274,0;8.3241,4.1249,0;2.2341,.8615,0;7.4574,3.6261,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.0699,.3708,0;7.32,-.9326,0;5.8231,1.6733,0;8.0751,.3687,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9579,3.9943,0;5.9594,4.9943,0;5.4586,4.495,0;7.0272,5.6088,0;7.8925,5.1075,0;7.7105,5.7908,0;5.6266,-2.2594,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;8.4561,2.7586,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL111319_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p7.sdf