CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111319_p0 (12312)

Formula C₁₈H₂₄ClN₃O₃S

MW 397.92

InChIKey UBXCXOLZLXDFSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

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 2.55

logP 3.9687

PSA 90.05

MR 105.262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.9486

PM7_Total_Energy_ev -4422.66908

PM7_Electronic_Energy_ev -33531.80436

PM7_Dipole_Debye 6.18264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 406.84

PM7_COSMO_Volue_cubic_ang 461.53

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.7691155226022484

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

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

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

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/t18-/m0/s1

AuxInfo 1/0/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)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.0521,.3629,0;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;10.5521,.3637,0;11.5521,.3622,0;11.0514,-.1371,0;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 CHEMBL111319_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.sdf

Formula	C₁₈H₂₄ClN₃O₃S
MW	397.92
InChIKey	UBXCXOLZLXDFSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
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	2.55
logP	3.9687
PSA	90.05
MR	105.262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.9486
PM7_Total_Energy_ev	-4422.66908
PM7_Electronic_Energy_ev	-33531.80436
PM7_Dipole_Debye	6.18264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	406.84
PM7_COSMO_Volue_cubic_ang	461.53
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.7691155226022484
OPENEYE_Name	1-chloro-3-[(1~{R})-2-[2-[4-(dimethylsulfamoylamino)phenyl]ethylamino]-1-hydroxy-ethyl]benzene
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)N(C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](CNCCc1ccc(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
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/t18-/m0/s1
AuxInfo	1/0/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)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.0521,.3629,0;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;10.5521,.3637,0;11.5521,.3622,0;11.0514,-.1371,0;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	CHEMBL111319_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111319_p0.sdf