CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193850_t1 (2536402)

Formula C₂₁H₁₅BrN₄

MW 403.28

InChIKey HDFZJAQGONFSBA-LQFNOIFHNA-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 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.9216

PSA 53.4

MR 107.778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.73751

PM7_Total_Energy_ev -3745.53416

PM7_Electronic_Energy_ev -29372.37207

PM7_Dipole_Debye 3.19872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 427

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.826936672234817

OPENEYE_Name (~{E})-(4-bromophenyl)-(3,5-diphenyl-1~{H}-pyrazol-4-yl)diazene

SMILES c1ccc(cc1)c2c(c([nH]n2)c3ccccc3)N=Nc4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)/N=N/c1c([nH]nc1c1ccccc1)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/h1-14H,(H,24,25)/f/h24H

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/h1-14H,(H,24,25)/b26-23+

AuxInfo 1/1/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)/F:2,1,5,6,3,4,9,10,7,8,13,14,11,12,16,15,18,17,20,19,21,26,25,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16;s19d20;d19;s20s22;s21;s17w24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:-3.1699,1.8809,0;3.2081,-3.0449,0;-2.429,2.5525,0;-2.9645,.9022,0;2.2138,-3.1511,0;3.6186,-2.133,0;-1.4729,2.2423,0;-2.0083,.592,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-1.2577,1.2604,0;2.0284,-1.417,0;-.7722,-2.5306,0;-1.956,-4.1555,0;-.3065,.9518,0;1.0015,0,0;;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;-3.6455,2.0352,0;3.5015,-3.4498,0;-2.5339,3.0414,0;-3.3364,.568,0;2.0105,-3.6079,0;4.116,-2.0821,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.1267,-2.3903,0;3.234,-.8631,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;1.789,1.1056,0;

Duplicates CHEMBL5193850_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.sdf

Formula	C₂₁H₁₅BrN₄
MW	403.28
InChIKey	HDFZJAQGONFSBA-LQFNOIFHNA-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	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.9216
PSA	53.4
MR	107.778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.73751
PM7_Total_Energy_ev	-3745.53416
PM7_Electronic_Energy_ev	-29372.37207
PM7_Dipole_Debye	3.19872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	427
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.826936672234817
OPENEYE_Name	(~{E})-(4-bromophenyl)-(3,5-diphenyl-1~{H}-pyrazol-4-yl)diazene
SMILES	c1ccc(cc1)c2c(c([nH]n2)c3ccccc3)N=Nc4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)/N=N/c1c([nH]nc1c1ccccc1)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/h1-14H,(H,24,25)/f/h24H
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/h1-14H,(H,24,25)/b26-23+
AuxInfo	1/1/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)/F:2,1,5,6,3,4,9,10,7,8,13,14,11,12,16,15,18,17,20,19,21,26,25,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16;s19d20;d19;s20s22;s21;s17w24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:-3.1699,1.8809,0;3.2081,-3.0449,0;-2.429,2.5525,0;-2.9645,.9022,0;2.2138,-3.1511,0;3.6186,-2.133,0;-1.4729,2.2423,0;-2.0083,.592,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-1.2577,1.2604,0;2.0284,-1.417,0;-.7722,-2.5306,0;-1.956,-4.1555,0;-.3065,.9518,0;1.0015,0,0;;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;-3.6455,2.0352,0;3.5015,-3.4498,0;-2.5339,3.0414,0;-3.3364,.568,0;2.0105,-3.6079,0;4.116,-2.0821,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.1267,-2.3903,0;3.234,-.8631,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;1.789,1.1056,0;
Duplicates	CHEMBL5193850_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193850_t1.sdf