CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191120_t1 (2533405)

Formula C₂₄H₃₀N₄O₃S

MW 454.59

InChIKey CTHVGIDCWWSEMS-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.5067

PSA 103.54

MR 128.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.92353

PM7_Total_Energy_ev -5159.40684

PM7_Electronic_Energy_ev -42832.79807

PM7_Dipole_Debye 12.53342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 484.33

PM7_COSMO_Volue_cubic_ang 553.18

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 2.678202727030271

OPENEYE_Name ~{N}-[[4-(diethylamino)phenyl]methyl]-3-(4-isopropylsulfonylphenyl)-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(ccc1c2cc([nH]n2)C(=O)NCc3ccc(cc3)N(CC)CC)S(=O)(=O)C(C)C

Canonical_SMILES CCN(c1ccc(cc1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)S(=O)(=O)C(C)C)CC

InChI 1/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)/f/h25,27H

InChI_3D 1S/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:17,18,19,20,22,23,3,4,1,2,5,6,7,8,9,21,24,11,10,12,13,14,15,16,27,26,25,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;s15;;;;;s11;s17;s18;s19s20;s15;d14s25;s16s21;s12s22s23;d16;;;s13s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;4.7509,-2.2196,0;3.3461,-3.2377,0;5.3408,-3.0336,0;3.9359,-4.0517,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;4.9363,-3.9537,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;7.5124,-4.5568,0;4.7074,-6.5896,0;-5.3809,1.547,0;-4.7637,3.4493,0;3.1698,-1.5161,0;6.5177,-4.6601,0;5.1153,-5.6765,0;-5.0723,2.4981,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;5.5231,-4.7634,0;1.1805,-1.7228,0;-3.8125,3.1407,0;-4.4298,1.2383,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.9542,-1.7628,0;2.8487,-3.2887,0;5.838,-2.9804,0;3.7307,-4.5076,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;7.4607,-4.0595,0;7.5641,-5.0541,0;8.0097,-4.5051,0;5.1639,-6.7935,0;4.2509,-6.3856,0;4.5035,-7.0461,0;-5.8565,1.7013,0;-4.9053,1.3926,0;-5.5352,1.0714,0;-4.2881,3.295,0;-5.2393,3.6036,0;-4.6094,3.9249,0;2.7649,-1.8095,0;3.5746,-1.2227,0;6.5694,-5.1574,0;6.4661,-4.1628,0;4.6587,-5.4726,0;5.5718,-5.8804,0;-5.5479,2.6525,0;1.789,1.1056,0;2.7869,-.2499,0;

Duplicates CHEMBL5191120_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.sdf

Formula	C₂₄H₃₀N₄O₃S
MW	454.59
InChIKey	CTHVGIDCWWSEMS-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.5067
PSA	103.54
MR	128.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.92353
PM7_Total_Energy_ev	-5159.40684
PM7_Electronic_Energy_ev	-42832.79807
PM7_Dipole_Debye	12.53342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	484.33
PM7_COSMO_Volue_cubic_ang	553.18
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	2.678202727030271
OPENEYE_Name	~{N}-[[4-(diethylamino)phenyl]methyl]-3-(4-isopropylsulfonylphenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(ccc1c2cc([nH]n2)C(=O)NCc3ccc(cc3)N(CC)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CCN(c1ccc(cc1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)S(=O)(=O)C(C)C)CC
InChI	1/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)/f/h25,27H
InChI_3D	1S/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:17,18,19,20,22,23,3,4,1,2,5,6,7,8,9,21,24,11,10,12,13,14,15,16,27,26,25,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;s15;;;;;s11;s17;s18;s19s20;s15;d14s25;s16s21;s12s22s23;d16;;;s13s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;4.7509,-2.2196,0;3.3461,-3.2377,0;5.3408,-3.0336,0;3.9359,-4.0517,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;4.9363,-3.9537,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;7.5124,-4.5568,0;4.7074,-6.5896,0;-5.3809,1.547,0;-4.7637,3.4493,0;3.1698,-1.5161,0;6.5177,-4.6601,0;5.1153,-5.6765,0;-5.0723,2.4981,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;5.5231,-4.7634,0;1.1805,-1.7228,0;-3.8125,3.1407,0;-4.4298,1.2383,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.9542,-1.7628,0;2.8487,-3.2887,0;5.838,-2.9804,0;3.7307,-4.5076,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;7.4607,-4.0595,0;7.5641,-5.0541,0;8.0097,-4.5051,0;5.1639,-6.7935,0;4.2509,-6.3856,0;4.5035,-7.0461,0;-5.8565,1.7013,0;-4.9053,1.3926,0;-5.5352,1.0714,0;-4.2881,3.295,0;-5.2393,3.6036,0;-4.6094,3.9249,0;2.7649,-1.8095,0;3.5746,-1.2227,0;6.5694,-5.1574,0;6.4661,-4.1628,0;4.6587,-5.4726,0;5.5718,-5.8804,0;-5.5479,2.6525,0;1.789,1.1056,0;2.7869,-.2499,0;
Duplicates	CHEMBL5191120_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t1.sdf