CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38628 (12420)

Formula C₂₁H₂₂ClN₃O₂

MW 383.88

InChIKey WPALTCMYPARVNV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.0575

PSA 56.15

MR 107.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.02449

PM7_Total_Energy_ev -4291.44906

PM7_Electronic_Energy_ev -33644.03259

PM7_Dipole_Debye 2.35026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 404.53

PM7_COSMO_Volue_cubic_ang 457.38

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.612033797848965

OPENEYE_Name 4-chloro-3-ethyl-1-methyl-~{N}-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide

SMILES c1cc(ccc1C)Oc2ccc(cc2)CNC(=O)c3c(c(nn3C)CC)Cl

Canonical_SMILES CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C

InChI 1/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)

AuxInfo 1/1/N:18,17,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,15,13,14,16,27,24,22,23,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;s13;s14;s9;;;s10;s15s18;d15;s14s19s22;s16s20;d16;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:8.6789,-3.5634,0;8.8582,-5.2892,0;3.3461,-3.2377,0;4.7509,-2.2196,0;7.6791,-3.6673,0;7.8584,-5.393,0;3.9359,-4.0517,0;5.3408,-3.0336,0;9.2634,-4.3749,0;3.7566,-2.3258,0;7.2637,-4.5826,0;4.9363,-3.9537,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;10.258,-4.2716,0;-2.2089,1.5691,0;2.2648,1.2595,0;3.1698,-1.5161,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.5231,-4.7634,0;-.5888,-.8082,0;8.8835,-3.1072,0;9.1522,-5.6936,0;2.8487,-3.2887,0;4.9542,-1.7628,0;7.3869,-3.2616,0;7.6558,-5.8501,0;3.7307,-4.5076,0;5.838,-2.9804,0;10.3097,-4.7689,0;10.2064,-3.7742,0;10.7553,-4.2199,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-1.412,.7848,0;-1.1034,1.736,0;2.7869,-.2499,0;

Duplicates ChEBI38628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.sdf

Formula	C₂₁H₂₂ClN₃O₂
MW	383.88
InChIKey	WPALTCMYPARVNV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.0575
PSA	56.15
MR	107.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.02449
PM7_Total_Energy_ev	-4291.44906
PM7_Electronic_Energy_ev	-33644.03259
PM7_Dipole_Debye	2.35026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	404.53
PM7_COSMO_Volue_cubic_ang	457.38
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.612033797848965
OPENEYE_Name	4-chloro-3-ethyl-1-methyl-~{N}-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILES	c1cc(ccc1C)Oc2ccc(cc2)CNC(=O)c3c(c(nn3C)CC)Cl
Canonical_SMILES	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C
InChI	1/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
AuxInfo	1/1/N:18,17,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,15,13,14,16,27,24,22,23,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;s13;s14;s9;;;s10;s15s18;d15;s14s19s22;s16s20;d16;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:8.6789,-3.5634,0;8.8582,-5.2892,0;3.3461,-3.2377,0;4.7509,-2.2196,0;7.6791,-3.6673,0;7.8584,-5.393,0;3.9359,-4.0517,0;5.3408,-3.0336,0;9.2634,-4.3749,0;3.7566,-2.3258,0;7.2637,-4.5826,0;4.9363,-3.9537,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;10.258,-4.2716,0;-2.2089,1.5691,0;2.2648,1.2595,0;3.1698,-1.5161,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.5231,-4.7634,0;-.5888,-.8082,0;8.8835,-3.1072,0;9.1522,-5.6936,0;2.8487,-3.2887,0;4.9542,-1.7628,0;7.3869,-3.2616,0;7.6558,-5.8501,0;3.7307,-4.5076,0;5.838,-2.9804,0;10.3097,-4.7689,0;10.2064,-3.7742,0;10.7553,-4.2199,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-1.412,.7848,0;-1.1034,1.736,0;2.7869,-.2499,0;
Duplicates	ChEBI38628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38628.sdf