CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9422 (4284)

Formula C₁₈H₂₄ClN₃O

MW 333.86

InChIKey ZZYSLNWGKKDOML-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.35

logP 4.2543

PSA 46.92

MR 95.0252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.01009

PM7_Total_Energy_ev -3655.6066

PM7_Electronic_Energy_ev -28158.12661

PM7_Dipole_Debye 2.52367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 365.55

PM7_COSMO_Volue_cubic_ang 413.56

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 2.6619054429552143

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

SMILES c1cc(ccc1CNC(=O)c2c(c(nn2C)CC)Cl)C(C)(C)C

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

InChI 1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

AuxInfo 1/1/N:11,12,13,14,15,17,1,2,3,4,16,5,6,9,7,8,10,18,23,21,19,20,22/E:(2,3,4)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;;s5;s9s11;s6s12s13s14;d9;s8s15s19;s10s16;d10;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:1.9436,-4.2541,0;3.3485,-3.236,0;2.5334,-5.0681,0;3.9383,-4.0499,0;2.3541,-3.3422,0;3.5338,-4.9701,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-2.2089,1.5691,0;3.751,-6.9739,0;5.3704,-5.8003,0;5.1475,-7.1968,0;2.2648,1.2595,0;1.7673,-2.5325,0;-1.2577,1.2604,0;4.5607,-6.3871,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;2.583,-.7064,0;-.5888,-.8082,0;1.4462,-4.3051,0;3.5517,-2.7792,0;2.3282,-5.524,0;4.4355,-3.9968,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;3.4576,-6.5691,0;4.0444,-7.3788,0;3.3461,-7.2673,0;5.6639,-6.2052,0;5.077,-5.3955,0;5.7753,-5.5069,0;4.7427,-7.4903,0;5.5524,-6.9034,0;5.4409,-7.6017,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.1721,-2.2391,0;1.3624,-2.8259,0;-1.412,.7848,0;-1.1034,1.736,0;.6831,-1.7744,0;

Duplicates ChEBI9422

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.sdf

Formula	C₁₈H₂₄ClN₃O
MW	333.86
InChIKey	ZZYSLNWGKKDOML-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.35
logP	4.2543
PSA	46.92
MR	95.0252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.01009
PM7_Total_Energy_ev	-3655.6066
PM7_Electronic_Energy_ev	-28158.12661
PM7_Dipole_Debye	2.52367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	365.55
PM7_COSMO_Volue_cubic_ang	413.56
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	2.6619054429552143
OPENEYE_Name	~{N}-[(4-~{tert}-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-pyrazole-5-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2c(c(nn2C)CC)Cl)C(C)(C)C
Canonical_SMILES	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
InChI	1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
AuxInfo	1/1/N:11,12,13,14,15,17,1,2,3,4,16,5,6,9,7,8,10,18,23,21,19,20,22/E:(2,3,4)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;;s5;s9s11;s6s12s13s14;d9;s8s15s19;s10s16;d10;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:1.9436,-4.2541,0;3.3485,-3.236,0;2.5334,-5.0681,0;3.9383,-4.0499,0;2.3541,-3.3422,0;3.5338,-4.9701,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-2.2089,1.5691,0;3.751,-6.9739,0;5.3704,-5.8003,0;5.1475,-7.1968,0;2.2648,1.2595,0;1.7673,-2.5325,0;-1.2577,1.2604,0;4.5607,-6.3871,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;2.583,-.7064,0;-.5888,-.8082,0;1.4462,-4.3051,0;3.5517,-2.7792,0;2.3282,-5.524,0;4.4355,-3.9968,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;3.4576,-6.5691,0;4.0444,-7.3788,0;3.3461,-7.2673,0;5.6639,-6.2052,0;5.077,-5.3955,0;5.7753,-5.5069,0;4.7427,-7.4903,0;5.5524,-6.9034,0;5.4409,-7.6017,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.1721,-2.2391,0;1.3624,-2.8259,0;-1.412,.7848,0;-1.1034,1.736,0;.6831,-1.7744,0;
Duplicates	ChEBI9422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9422.sdf