CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110969_p0 (11882)

Formula C₂₃H₃₂ClN₃O₃S

MW 466.04

InChIKey UBBHQAMZVMCWJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.6716

PSA 90.05

MR 127.183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.35528

PM7_Total_Energy_ev -5145.43304

PM7_Electronic_Energy_ev -44865.5861

PM7_Dipole_Debye 6.68663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 474.09

PM7_COSMO_Volue_cubic_ang 556.96

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.733880895379459

OPENEYE_Name 1-chloro-3-[(1~{R})-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxy-ethyl]benzene

SMILES c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)N(C3CCCCC3)C)O

Canonical_SMILES Clc1cccc(c1)[C@H](CNCCc1ccc(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

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/t23-/m0/s1

AuxInfo 1/0/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)/CRV:31.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;0,2.0104,0;12.3441,-1.9265,0;12.6884,-.9876,0;11.3598,-2.1035,0;12.0418,-.2179,0;10.7133,-1.3338,0;11.051,-.3871,0;11.9203,1.8617,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;9.323,2.3654,0;3.4634,-1.0063,0;11.0536,1.3629,0;9.687,.9989,0;10.6895,2.7295,0;1.2315,-.8691,0;10.1883,1.8642,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.3448,-2.4265,0;12.8365,-2.0135,0;13.121,-1.2382,0;13.0099,-.6047,0;10.9272,-2.3541,0;11.532,-2.5729,0;12.4752,.0315,0;11.8724,.2526,0;10.2792,-1.0857,0;10.3929,-1.7176,0;10.5584,-.3015,0;12.1697,1.4283,0;11.6709,2.295,0;12.3537,2.111,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;9.3237,2.8654,0;3.4627,-1.5063,0;1.4809,-1.3024,0;

Duplicates CHEMBL110969_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.sdf

Formula	C₂₃H₃₂ClN₃O₃S
MW	466.04
InChIKey	UBBHQAMZVMCWJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.6716
PSA	90.05
MR	127.183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.35528
PM7_Total_Energy_ev	-5145.43304
PM7_Electronic_Energy_ev	-44865.5861
PM7_Dipole_Debye	6.68663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	474.09
PM7_COSMO_Volue_cubic_ang	556.96
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.733880895379459
OPENEYE_Name	1-chloro-3-[(1~{R})-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxy-ethyl]benzene
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)N(C3CCCCC3)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](CNCCc1ccc(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
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/t23-/m0/s1
AuxInfo	1/0/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)/CRV:31.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;0,2.0104,0;12.3441,-1.9265,0;12.6884,-.9876,0;11.3598,-2.1035,0;12.0418,-.2179,0;10.7133,-1.3338,0;11.051,-.3871,0;11.9203,1.8617,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;9.323,2.3654,0;3.4634,-1.0063,0;11.0536,1.3629,0;9.687,.9989,0;10.6895,2.7295,0;1.2315,-.8691,0;10.1883,1.8642,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.3448,-2.4265,0;12.8365,-2.0135,0;13.121,-1.2382,0;13.0099,-.6047,0;10.9272,-2.3541,0;11.532,-2.5729,0;12.4752,.0315,0;11.8724,.2526,0;10.2792,-1.0857,0;10.3929,-1.7176,0;10.5584,-.3015,0;12.1697,1.4283,0;11.6709,2.295,0;12.3537,2.111,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;9.3237,2.8654,0;3.4627,-1.5063,0;1.4809,-1.3024,0;
Duplicates	CHEMBL110969_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110969_p0.sdf