CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110969_p7 (11883)

Formula C₂₃H₃₃ClN₃O₃S

MW 467.05

InChIKey UBBHQAMZVMCWJO-UXEHLYIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

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 4.59

logP 4.2545

PSA 94.63

MR 128.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.17745

PM7_Total_Energy_ev -5152.66393

PM7_Electronic_Energy_ev -44986.77684

PM7_Dipole_Debye 19.42805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.349

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 480.06

PM7_COSMO_Volue_cubic_ang 556.92

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.349

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 7.5900428911834785

OPENEYE_Name [(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N(C3CCCCC3)C)O

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)N(C1CCCCC1)C)O

InChI 1/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/p+1/fC23H33ClN3O3S/h25H/q+1

InChI_3D 1S/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:19,13,14,15,1,2,7,16,17,3,4,5,6,20,21,8,22,9,10,12,11,18,23,31,25,24,26,29,27,28,30/E:(3,4)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:31.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s16s17;;s9;s20;;s10s22;s11;s21s22;s18s19;;;s23;s24s26d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s25;/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;3.673,5.7929,0;4.6129,6.1345,0;3.4931,4.8092,0;5.3807,5.4857,0;4.2609,4.1604,0;5.2086,4.4954,0;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;3.173,5.7951,0;3.5874,6.2855,0;4.3635,6.5679,0;4.9967,6.4549,0;3.2412,4.3773,0;3.0242,4.9827,0;5.6313,5.9184,0;5.8506,5.3149,0;4.5078,3.7256,0;3.8762,3.8411,0;5.2928,4.0025,0;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 CHEMBL110969_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.sdf

Formula	C₂₃H₃₃ClN₃O₃S
MW	467.05
InChIKey	UBBHQAMZVMCWJO-UXEHLYIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
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	4.59
logP	4.2545
PSA	94.63
MR	128.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.17745
PM7_Total_Energy_ev	-5152.66393
PM7_Electronic_Energy_ev	-44986.77684
PM7_Dipole_Debye	19.42805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.349
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	480.06
PM7_COSMO_Volue_cubic_ang	556.92
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.349
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	7.5900428911834785
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N(C3CCCCC3)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)NS(=O)(=O)N(C1CCCCC1)C)O
InChI	1/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/p+1/fC23H33ClN3O3S/h25H/q+1
InChI_3D	1S/C23H32ClN3O3S/c1-27(22-8-3-2-4-9-22)31(29,30)26-21-12-10-18(11-13-21)14-15-25-17-23(28)19-6-5-7-20(24)16-19/h5-7,10-13,16,22-23,25-26,28H,2-4,8-9,14-15,17H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:19,13,14,15,1,2,7,16,17,3,4,5,6,20,21,8,22,9,10,12,11,18,23,31,25,24,26,29,27,28,30/E:(3,4)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:31.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s16s17;;s9;s20;;s10s22;s11;s21s22;s18s19;;;s23;s24s26d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s25;/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;3.673,5.7929,0;4.6129,6.1345,0;3.4931,4.8092,0;5.3807,5.4857,0;4.2609,4.1604,0;5.2086,4.4954,0;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;3.173,5.7951,0;3.5874,6.2855,0;4.3635,6.5679,0;4.9967,6.4549,0;3.2412,4.3773,0;3.0242,4.9827,0;5.6313,5.9184,0;5.8506,5.3149,0;4.5078,3.7256,0;3.8762,3.8411,0;5.2928,4.0025,0;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	CHEMBL110969_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p7.sdf