CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196027 (2538788)

Formula C₂₁H₁₉ClN₄O

MW 378.86

InChIKey GNUAHTGWPZCTEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

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 4.32

logP 4.8362

PSA 44.87

MR 106.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.35794

PM7_Total_Energy_ev -4140.43558

PM7_Electronic_Energy_ev -32719.77847

PM7_Dipole_Debye 3.55599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 394.08

PM7_COSMO_Volue_cubic_ang 448.9

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.192347107700114

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

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

Canonical_SMILES CCOc1ccc(cc1)c1nn(cc1Cn1cncc1)c1ccc(cc1)Cl

InChI 1/C21H19ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(13-25-12-11-23-15-25)14-26(24-21)19-7-5-18(22)6-8-19/h3-12,14-15H,2,13H2,1H3

InChI_3D 1S/C21H19ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(13-25-12-11-23-15-25)14-26(24-21)19-7-5-18(22)6-8-19/h3-12,14-15H,2,13H2,1H3

AuxInfo 1/0/N:19,21,1,2,7,8,3,4,5,6,9,10,20,11,12,13,14,17,15,16,18,27,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;s1d2;d11;s3d4;s5d6;s7d8;s13s14;;s14;s19;s9d12;d18;s10s12s20;s11s15s23;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/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;-4.531,.9208,0;.4992,2.5426,0;-4.3262,1.8997,0;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;-4.0416,.8185,0;-5.0204,1.0232,0;-4.6333,.4314,0;.9992,2.5434,0;-.0008,2.5418,0;-4.8157,2.002,0;-3.8368,1.7973,0;

Duplicates CHEMBL5196027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.sdf

Formula	C₂₁H₁₉ClN₄O
MW	378.86
InChIKey	GNUAHTGWPZCTEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
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	4.32
logP	4.8362
PSA	44.87
MR	106.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.35794
PM7_Total_Energy_ev	-4140.43558
PM7_Electronic_Energy_ev	-32719.77847
PM7_Dipole_Debye	3.55599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	394.08
PM7_COSMO_Volue_cubic_ang	448.9
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.192347107700114
OPENEYE_Name	1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-(imidazol-1-ylmethyl)pyrazole
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)Cl)Cn4ccnc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1nn(cc1Cn1cncc1)c1ccc(cc1)Cl
InChI	1/C21H19ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(13-25-12-11-23-15-25)14-26(24-21)19-7-5-18(22)6-8-19/h3-12,14-15H,2,13H2,1H3
InChI_3D	1S/C21H19ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(13-25-12-11-23-15-25)14-26(24-21)19-7-5-18(22)6-8-19/h3-12,14-15H,2,13H2,1H3
AuxInfo	1/0/N:19,21,1,2,7,8,3,4,5,6,9,10,20,11,12,13,14,17,15,16,18,27,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;s1d2;d11;s3d4;s5d6;s7d8;s13s14;;s14;s19;s9d12;d18;s10s12s20;s11s15s23;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/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;-4.531,.9208,0;.4992,2.5426,0;-4.3262,1.8997,0;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;-4.0416,.8185,0;-5.0204,1.0232,0;-4.6333,.4314,0;.9992,2.5434,0;-.0008,2.5418,0;-4.8157,2.002,0;-3.8368,1.7973,0;
Duplicates	CHEMBL5196027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196027.sdf