CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197165 (2540017)

Formula C₂₀H₁₇ClN₄O

MW 364.83

InChIKey VTSKMEQQNMFWFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.4461

PSA 44.87

MR 102.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.7621

PM7_Total_Energy_ev -3990.38202

PM7_Electronic_Energy_ev -30772.52959

PM7_Dipole_Debye 5.74039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 375.39

PM7_COSMO_Volue_cubic_ang 428.11

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.209476466146489

OPENEYE_Name 1-(4-chlorophenyl)-4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)pyrazole

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)Cl)Cn4ccnc4)OC

Canonical_SMILES COc1ccc(cc1)c1nn(cc1Cn1cncc1)c1ccc(cc1)Cl

InChI 1/C20H17ClN4O/c1-26-19-8-2-15(3-9-19)20-16(12-24-11-10-22-14-24)13-25(23-20)18-6-4-17(21)5-7-18/h2-11,13-14H,12H2,1H3

InChI_3D 1S/C20H17ClN4O/c1-26-19-8-2-15(3-9-19)20-16(12-24-11-10-22-14-24)13-25(23-20)18-6-4-17(21)5-7-18/h2-11,13-14H,12H2,1H3

AuxInfo 1/0/N:19,1,2,7,8,3,4,5,6,9,10,20,11,12,13,14,17,15,16,18,26,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;s1d2;d11;s3d4;s5d6;s7d8;s13s14;;s14;s9d12;d18;s10s12s20;s11s15s22;s16s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;/rC:-1.4634,2.8386,0;-2.0049,4.487,0;1.1722,6.8076,0;2.5773,5.7899,0;-2.4184,2.5249,0;-2.9599,4.1732,0;1.7619,7.6217,0;3.167,6.6039,0;;-.3065,.9519,0;1.3062,4.1336,0;1.3131,.9519,0;-1.2615,3.8181,0;.4976,3.5426,0;1.5829,5.8958,0;-3.1715,3.1906,0;2.7622,7.524,0;-.3114,4.1302,0;-4.3262,1.8997,0;.4992,2.5426,0;1.0014,0,0;-.0083,5.0835,0;.5007,1.5426,0;.9963,5.086,0;-4.1215,2.8785,0;3.3489,8.3339,0;-1.0902,2.5058,0;-1.9018,4.9762,0;.6748,6.8585,0;2.7807,5.3331,0;-2.5193,2.0352,0;-3.3316,4.5077,0;1.5565,8.0776,0;3.6642,6.5509,0;-.2944,-.4041,0;-.7821,1.1062,0;1.782,3.9798,0;1.7888,1.1058,0;-3.8368,1.7973,0;-4.8157,2.002,0;-4.4286,1.4103,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5197165

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.sdf

Formula	C₂₀H₁₇ClN₄O
MW	364.83
InChIKey	VTSKMEQQNMFWFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.4461
PSA	44.87
MR	102.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.7621
PM7_Total_Energy_ev	-3990.38202
PM7_Electronic_Energy_ev	-30772.52959
PM7_Dipole_Debye	5.74039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	375.39
PM7_COSMO_Volue_cubic_ang	428.11
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.209476466146489
OPENEYE_Name	1-(4-chlorophenyl)-4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)pyrazole
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)Cl)Cn4ccnc4)OC
Canonical_SMILES	COc1ccc(cc1)c1nn(cc1Cn1cncc1)c1ccc(cc1)Cl
InChI	1/C20H17ClN4O/c1-26-19-8-2-15(3-9-19)20-16(12-24-11-10-22-14-24)13-25(23-20)18-6-4-17(21)5-7-18/h2-11,13-14H,12H2,1H3
InChI_3D	1S/C20H17ClN4O/c1-26-19-8-2-15(3-9-19)20-16(12-24-11-10-22-14-24)13-25(23-20)18-6-4-17(21)5-7-18/h2-11,13-14H,12H2,1H3
AuxInfo	1/0/N:19,1,2,7,8,3,4,5,6,9,10,20,11,12,13,14,17,15,16,18,26,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;s1d2;d11;s3d4;s5d6;s7d8;s13s14;;s14;s9d12;d18;s10s12s20;s11s15s22;s16s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;/rC:-1.4634,2.8386,0;-2.0049,4.487,0;1.1722,6.8076,0;2.5773,5.7899,0;-2.4184,2.5249,0;-2.9599,4.1732,0;1.7619,7.6217,0;3.167,6.6039,0;;-.3065,.9519,0;1.3062,4.1336,0;1.3131,.9519,0;-1.2615,3.8181,0;.4976,3.5426,0;1.5829,5.8958,0;-3.1715,3.1906,0;2.7622,7.524,0;-.3114,4.1302,0;-4.3262,1.8997,0;.4992,2.5426,0;1.0014,0,0;-.0083,5.0835,0;.5007,1.5426,0;.9963,5.086,0;-4.1215,2.8785,0;3.3489,8.3339,0;-1.0902,2.5058,0;-1.9018,4.9762,0;.6748,6.8585,0;2.7807,5.3331,0;-2.5193,2.0352,0;-3.3316,4.5077,0;1.5565,8.0776,0;3.6642,6.5509,0;-.2944,-.4041,0;-.7821,1.1062,0;1.782,3.9798,0;1.7888,1.1058,0;-3.8368,1.7973,0;-4.8157,2.002,0;-4.4286,1.4103,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5197165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197165.sdf