CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193850_t0 (2536401)

Formula C₂₁H₁₅BrN₄

MW 403.28

InChIKey AUQRILVJPSRDLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.58

logP 4.0684

PSA 49.11

MR 117.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.00764

PM7_Total_Energy_ev -3745.09162

PM7_Electronic_Energy_ev -29294.67712

PM7_Dipole_Debye 4.28128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.882

PM7_COSMO_Area_square_ang 371.57

PM7_COSMO_Volue_cubic_ang 423.33

PM7_Electron_Affinity_ev 1.882

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 4.160902918069585

OPENEYE_Name 4-bromo-~{N}-[(3,5-diphenylpyrazol-4-ylidene)amino]aniline

SMILES c1ccc(cc1)C2=NN=C(C2=NNc3ccc(cc3)Br)c4ccccc4

Canonical_SMILES Brc1ccc(cc1)N/N=C/1C(=NN=C1c1ccccc1)c1ccccc1

InChI 1/C21H15BrN4/c22-17-11-13-18(14-12-17)23-26-21-19(15-7-3-1-4-8-15)24-25-20(21)16-9-5-2-6-10-16/h1-14,23H

InChI_3D 1S/C21H15BrN4/c22-17-11-13-18(14-12-17)23-26-21-19(15-7-3-1-4-8-15)24-25-20(21)16-9-5-2-6-10-16/h1-14,23H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,18,17,19,20,21,26,25,22,23,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(24,25)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16;s19s20;d19;d20s22;d21;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;/rC:3.2081,-3.0449,0;-3.1699,1.8809,0;2.2138,-3.1511,0;3.6186,-2.133,0;-2.429,2.5525,0;-2.9645,.9022,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-1.4729,2.2423,0;-2.0083,.592,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;2.0284,-1.417,0;-1.2577,1.2604,0;-.7722,-2.5306,0;-1.956,-4.1555,0;1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;3.5015,-3.4498,0;-3.6455,2.0352,0;2.0105,-3.6079,0;4.116,-2.0821,0;-2.5339,3.0414,0;-3.3364,.568,0;1.1267,-2.3903,0;3.234,-.8631,0;-1.1024,2.5781,0;-1.9056,.1026,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;.3139,-1.7752,0;

Duplicates CHEMBL5193850_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.sdf

Formula	C₂₁H₁₅BrN₄
MW	403.28
InChIKey	AUQRILVJPSRDLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.58
logP	4.0684
PSA	49.11
MR	117.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.00764
PM7_Total_Energy_ev	-3745.09162
PM7_Electronic_Energy_ev	-29294.67712
PM7_Dipole_Debye	4.28128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.882
PM7_COSMO_Area_square_ang	371.57
PM7_COSMO_Volue_cubic_ang	423.33
PM7_Electron_Affinity_ev	1.882
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	4.160902918069585
OPENEYE_Name	4-bromo-~{N}-[(3,5-diphenylpyrazol-4-ylidene)amino]aniline
SMILES	c1ccc(cc1)C2=NN=C(C2=NNc3ccc(cc3)Br)c4ccccc4
Canonical_SMILES	Brc1ccc(cc1)N/N=C/1C(=NN=C1c1ccccc1)c1ccccc1
InChI	1/C21H15BrN4/c22-17-11-13-18(14-12-17)23-26-21-19(15-7-3-1-4-8-15)24-25-20(21)16-9-5-2-6-10-16/h1-14,23H
InChI_3D	1S/C21H15BrN4/c22-17-11-13-18(14-12-17)23-26-21-19(15-7-3-1-4-8-15)24-25-20(21)16-9-5-2-6-10-16/h1-14,23H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,18,17,19,20,21,26,25,22,23,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(24,25)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16;s19s20;d19;d20s22;d21;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;/rC:3.2081,-3.0449,0;-3.1699,1.8809,0;2.2138,-3.1511,0;3.6186,-2.133,0;-2.429,2.5525,0;-2.9645,.9022,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-1.4729,2.2423,0;-2.0083,.592,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;2.0284,-1.417,0;-1.2577,1.2604,0;-.7722,-2.5306,0;-1.956,-4.1555,0;1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.5008,1.5426,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;3.5015,-3.4498,0;-3.6455,2.0352,0;2.0105,-3.6079,0;4.116,-2.0821,0;-2.5339,3.0414,0;-3.3364,.568,0;1.1267,-2.3903,0;3.234,-.8631,0;-1.1024,2.5781,0;-1.9056,.1026,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;.3139,-1.7752,0;
Duplicates	CHEMBL5193850_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t0.sdf