CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103275 (3376)

Formula C₂₁H₂₂ClN₃O

MW 367.88

InChIKey UECNUHPELBKGGN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 5.0774

PSA 46.92

MR 106.644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.52525

PM7_Total_Energy_ev -3996.33033

PM7_Electronic_Energy_ev -33086.84259

PM7_Dipole_Debye 3.15458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 379.16

PM7_COSMO_Volue_cubic_ang 455.5

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.789825104396954

OPENEYE_Name ~{N}-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-2-(4-chlorophenyl)acetamide

SMILES c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Cc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Cc1ccc(cc1)Cl

InChI 1/C21H22ClN3O/c1-21(2,3)18-14-19(25(24-18)17-7-5-4-6-8-17)23-20(26)13-15-9-11-16(22)12-10-15/h4-12,14H,13H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H22ClN3O/c1-21(2,3)18-14-19(25(24-18)17-7-5-4-6-8-17)23-20(26)13-15-9-11-16(22)12-10-15/h4-12,14H,13H2,1-3H3,(H,23,26)

AuxInfo 1/1/N:17,18,19,1,2,3,6,7,4,5,8,9,20,10,11,13,12,14,15,16,21,26,24,22,23,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s10;d10;;;;;s11s16;s14s17s18s19;d14;s12s15s22;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;1.9436,-4.2541,0;3.3485,-3.236,0;3.0148,.5903,0;2.4809,2.2411,0;2.5334,-5.0681,0;3.9383,-4.05,0;;2.3541,-3.3422,0;2.2648,1.2595,0;3.5338,-4.9701,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.7673,-2.5325,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;4.1206,-5.7798,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;1.4462,-4.3051,0;3.5517,-2.7792,0;2.9116,.101,0;2.1108,2.5773,0;2.3282,-5.524,0;4.4355,-3.9968,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.0856,-.7581,0;

Duplicates CHEMBL103275

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.sdf

Formula	C₂₁H₂₂ClN₃O
MW	367.88
InChIKey	UECNUHPELBKGGN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	5.0774
PSA	46.92
MR	106.644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.52525
PM7_Total_Energy_ev	-3996.33033
PM7_Electronic_Energy_ev	-33086.84259
PM7_Dipole_Debye	3.15458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	379.16
PM7_COSMO_Volue_cubic_ang	455.5
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.789825104396954
OPENEYE_Name	~{N}-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-2-(4-chlorophenyl)acetamide
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Cc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Cc1ccc(cc1)Cl
InChI	1/C21H22ClN3O/c1-21(2,3)18-14-19(25(24-18)17-7-5-4-6-8-17)23-20(26)13-15-9-11-16(22)12-10-15/h4-12,14H,13H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H22ClN3O/c1-21(2,3)18-14-19(25(24-18)17-7-5-4-6-8-17)23-20(26)13-15-9-11-16(22)12-10-15/h4-12,14H,13H2,1-3H3,(H,23,26)
AuxInfo	1/1/N:17,18,19,1,2,3,6,7,4,5,8,9,20,10,11,13,12,14,15,16,21,26,24,22,23,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;s10;d10;;;;;s11s16;s14s17s18s19;d14;s12s15s22;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;1.9436,-4.2541,0;3.3485,-3.236,0;3.0148,.5903,0;2.4809,2.2411,0;2.5334,-5.0681,0;3.9383,-4.05,0;;2.3541,-3.3422,0;2.2648,1.2595,0;3.5338,-4.9701,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.7673,-2.5325,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;4.1206,-5.7798,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;1.4462,-4.3051,0;3.5517,-2.7792,0;2.9116,.101,0;2.1108,2.5773,0;2.3282,-5.524,0;4.4355,-3.9968,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.0856,-.7581,0;
Duplicates	CHEMBL103275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103275.sdf