CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185181_p0 (2526941)

Formula C₁₉H₂₂ClN₃O₃S

MW 407.91

InChIKey UHGBVCUZFZCUEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.6991

PSA 78.1

MR 115.139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.24257

PM7_Total_Energy_ev -4518.40538

PM7_Electronic_Energy_ev -35064.29592

PM7_Dipole_Debye 3.85596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 404.28

PM7_COSMO_Volue_cubic_ang 468.88

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.890465573094593

OPENEYE_Name ~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES Clc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccc(cc1)NS(=O)(=O)C

InChI 1/C19H22ClN3O3S/c1-27(25,26)21-18-7-5-15(6-8-18)14-22-9-11-23(12-10-22)19(24)16-3-2-4-17(20)13-16/h2-8,13,21H,9-12,14H2,1H3

InChI_3D 1S/C19H22ClN3O3S/c1-27(25,26)21-18-7-5-15(6-8-18)14-22-9-11-23(12-10-22)19(24)16-3-2-4-17(20)13-16/h2-8,13,21H,9-12,14H2,1H3

AuxInfo 1/0/N:18,1,2,7,3,4,5,6,16,17,14,15,8,19,10,9,12,11,13,27,22,21,20,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;s14;s15;;s10;s13s14s15;s16s17s19;s11;d13;;;s18s22d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;1.7349,4.0101,0;-.0001,4.0101,0;1.7349,5.0153,0;-.0001,5.0153,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,8.273,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;1.2334,8.639,0;2.2334,6.907,0;1.7334,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;2.1675,3.7595,0;-.4327,3.7595,0;2.1686,5.264,0;-.4338,5.264,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8495,7.84,0;2.3495,8.706,0;3.0325,8.523,0;1.3674,2.5126,0;.3674,2.5126,0;.4344,7.523,0;

Duplicates CHEMBL5185181_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.sdf

Formula	C₁₉H₂₂ClN₃O₃S
MW	407.91
InChIKey	UHGBVCUZFZCUEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.6991
PSA	78.1
MR	115.139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.24257
PM7_Total_Energy_ev	-4518.40538
PM7_Electronic_Energy_ev	-35064.29592
PM7_Dipole_Debye	3.85596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	404.28
PM7_COSMO_Volue_cubic_ang	468.88
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.890465573094593
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	Clc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccc(cc1)NS(=O)(=O)C
InChI	1/C19H22ClN3O3S/c1-27(25,26)21-18-7-5-15(6-8-18)14-22-9-11-23(12-10-22)19(24)16-3-2-4-17(20)13-16/h2-8,13,21H,9-12,14H2,1H3
InChI_3D	1S/C19H22ClN3O3S/c1-27(25,26)21-18-7-5-15(6-8-18)14-22-9-11-23(12-10-22)19(24)16-3-2-4-17(20)13-16/h2-8,13,21H,9-12,14H2,1H3
AuxInfo	1/0/N:18,1,2,7,3,4,5,6,16,17,14,15,8,19,10,9,12,11,13,27,22,21,20,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;s14;s15;;s10;s13s14s15;s16s17s19;s11;d13;;;s18s22d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;1.7349,4.0101,0;-.0001,4.0101,0;1.7349,5.0153,0;-.0001,5.0153,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,8.273,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;1.2334,8.639,0;2.2334,6.907,0;1.7334,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;2.1675,3.7595,0;-.4327,3.7595,0;2.1686,5.264,0;-.4338,5.264,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8495,7.84,0;2.3495,8.706,0;3.0325,8.523,0;1.3674,2.5126,0;.3674,2.5126,0;.4344,7.523,0;
Duplicates	CHEMBL5185181_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p0.sdf