CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185181_p7 (2526942)

Formula C₁₉H₂₃ClN₃O₃S

MW 408.92

InChIKey UHGBVCUZFZCUEI-GMCSHBPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.9133

PSA 79.3

MR 116.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.25565

PM7_Total_Energy_ev -4525.48868

PM7_Electronic_Energy_ev -35773.85697

PM7_Dipole_Debye 5.06238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.229

PM7_LUMO_Energy_ev -4.161

PM7_COSMO_Area_square_ang 404.37

PM7_COSMO_Volue_cubic_ang 472.29

PM7_Electron_Affinity_ev 4.161

PM7_Ionization_Energy_ev 12.229

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -8.195

PM7_Electronigativity_ev 8.195

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 8.323999132374814

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES Clc1cccc(c1)C(=O)N1CC[NH+](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/p+1/fC19H23ClN3O3S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6466,8.3725,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-2.9868,7.4321,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-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;-2.1764,8.2024,0;-3.1168,8.5426,0;-2.4765,8.8427,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;

Duplicates CHEMBL5185181_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.sdf

Formula	C₁₉H₂₃ClN₃O₃S
MW	408.92
InChIKey	UHGBVCUZFZCUEI-GMCSHBPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.9133
PSA	79.3
MR	116.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.25565
PM7_Total_Energy_ev	-4525.48868
PM7_Electronic_Energy_ev	-35773.85697
PM7_Dipole_Debye	5.06238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.229
PM7_LUMO_Energy_ev	-4.161
PM7_COSMO_Area_square_ang	404.37
PM7_COSMO_Volue_cubic_ang	472.29
PM7_Electron_Affinity_ev	4.161
PM7_Ionization_Energy_ev	12.229
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-8.195
PM7_Electronigativity_ev	8.195
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	8.323999132374814
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	Clc1cccc(c1)C(=O)N1CC[NH+](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/p+1/fC19H23ClN3O3S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6466,8.3725,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-2.9868,7.4321,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-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;-2.1764,8.2024,0;-3.1168,8.5426,0;-2.4765,8.8427,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;
Duplicates	CHEMBL5185181_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185181_p7.sdf