CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189637 (2531729)

Formula C₁₈H₂₁ClFN₃O

MW 349.84

InChIKey HNJJARDABGKWSO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.73

logP 4.7434

PSA 46.92

MR 94.1437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.59245

PM7_Total_Energy_ev -4080.69816

PM7_Electronic_Energy_ev -31373.47648

PM7_Dipole_Debye 2.74778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 350.97

PM7_COSMO_Volue_cubic_ang 422.36

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.033434764890282

OPENEYE_Name 2-(3-chloro-4-fluoro-phenyl)-~{N}-(2-cyclohexyl-5-methyl-pyrazol-3-yl)acetamide

SMILES c1cc(c(cc1CC(=O)Nc2cc(nn2C3CCCCC3)C)Cl)F

Canonical_SMILES O=C(Nc1cc(nn1C1CCCCC1)C)Cc1ccc(c(c1)Cl)F

InChI 1/C18H21ClFN3O/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-13-7-8-16(20)15(19)10-13/h7-10,14H,2-6,11H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C18H21ClFN3O/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-13-7-8-16(20)15(19)10-13/h7-10,14H,2-6,11H2,1H3,(H,21,24)

AuxInfo 1/1/N:17,11,12,13,14,15,1,2,4,3,18,8,5,16,7,6,9,10,24,23,21,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;;;s11;s11;s12;s13;s14s15;s8;s5s10;d8;s9s16s19;s9s10;d10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:1.9476,-4.2559,0;2.5309,-5.0682,0;3.3541,-3.2398,0;;2.3541,-3.3422,0;3.5308,-4.9658,0;3.9475,-4.0511,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;4.0428,3.1958,0;3.0435,3.233,0;4.5153,2.3144,0;2.5113,2.3802,0;3.9831,1.4617,0;2.9784,1.4902,0;-1.2577,1.2604,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;4.1141,-5.7781,0;4.9423,-3.9492,0;1.4502,-4.3068,0;2.3256,-5.5241,0;3.5573,-2.783,0;-.2944,-.4041,0;4.5181,3.351,0;3.9734,3.6909,0;3.1481,3.7219,0;2.5799,3.4205,0;4.8874,1.9804,0;4.9086,2.6232,0;2.1402,2.7153,0;2.1162,2.0737,0;3.8814,.9721,0;4.4472,1.2755,0;3.0492,.9953,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.0856,-.7581,0;

Duplicates CHEMBL5189637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.sdf

Formula	C₁₈H₂₁ClFN₃O
MW	349.84
InChIKey	HNJJARDABGKWSO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.73
logP	4.7434
PSA	46.92
MR	94.1437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.59245
PM7_Total_Energy_ev	-4080.69816
PM7_Electronic_Energy_ev	-31373.47648
PM7_Dipole_Debye	2.74778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	350.97
PM7_COSMO_Volue_cubic_ang	422.36
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.033434764890282
OPENEYE_Name	2-(3-chloro-4-fluoro-phenyl)-~{N}-(2-cyclohexyl-5-methyl-pyrazol-3-yl)acetamide
SMILES	c1cc(c(cc1CC(=O)Nc2cc(nn2C3CCCCC3)C)Cl)F
Canonical_SMILES	O=C(Nc1cc(nn1C1CCCCC1)C)Cc1ccc(c(c1)Cl)F
InChI	1/C18H21ClFN3O/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-13-7-8-16(20)15(19)10-13/h7-10,14H,2-6,11H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C18H21ClFN3O/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-13-7-8-16(20)15(19)10-13/h7-10,14H,2-6,11H2,1H3,(H,21,24)
AuxInfo	1/1/N:17,11,12,13,14,15,1,2,4,3,18,8,5,16,7,6,9,10,24,23,21,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;;;s11;s11;s12;s13;s14s15;s8;s5s10;d8;s9s16s19;s9s10;d10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:1.9476,-4.2559,0;2.5309,-5.0682,0;3.3541,-3.2398,0;;2.3541,-3.3422,0;3.5308,-4.9658,0;3.9475,-4.0511,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;4.0428,3.1958,0;3.0435,3.233,0;4.5153,2.3144,0;2.5113,2.3802,0;3.9831,1.4617,0;2.9784,1.4902,0;-1.2577,1.2604,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;4.1141,-5.7781,0;4.9423,-3.9492,0;1.4502,-4.3068,0;2.3256,-5.5241,0;3.5573,-2.783,0;-.2944,-.4041,0;4.5181,3.351,0;3.9734,3.6909,0;3.1481,3.7219,0;2.5799,3.4205,0;4.8874,1.9804,0;4.9086,2.6232,0;2.1402,2.7153,0;2.1162,2.0737,0;3.8814,.9721,0;4.4472,1.2755,0;3.0492,.9953,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.0856,-.7581,0;
Duplicates	CHEMBL5189637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189637.sdf