CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195897 (2538639)

Formula C₃₃H₂₃Br₂N₁₁

MW 733.43

InChIKey JMACMVVFRIBABR-GMXJMYKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.76

logP 7.60658

PSA 141.94

MR 181.952

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.70429

PM7_Total_Energy_ev -6851.08696

PM7_Electronic_Energy_ev -69116.21373

PM7_Dipole_Debye 1.38126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 619.4

PM7_COSMO_Volue_cubic_ang 725.33

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 3.2906451612903225

OPENEYE_Name 2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-[3-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-1-phenyl-pyrazol-4-yl]pyridine-3-carbonitrile

SMILES C(#N)c1c(cc(nc1N)c2c(n(nn2)c3ccc(cc3)Br)C)c4cn(nc4c5c(n(nn5)c6ccc(cc6)Br)C)c7ccccc7

Canonical_SMILES N#Cc1c(N)nc(cc1c1cn(nc1c1nnn(c1C)c1ccc(cc1)Br)c1ccccc1)c1nnn(c1C)c1ccc(cc1)Br

InChI 1/C33H23Br2N11/c1-19-30(39-42-45(19)24-12-8-21(34)9-13-24)29-16-26(27(17-36)33(37)38-29)28-18-44(23-6-4-3-5-7-23)41-32(28)31-20(2)46(43-40-31)25-14-10-22(35)11-15-25/h3-16,18H,1-2H3,(H2,37,38)/f/h37H2

InChI_3D 1S/C33H23Br2N11/c1-19-30(39-42-45(19)24-12-8-21(34)9-13-24)29-16-26(27(17-36)33(37)38-29)28-18-44(23-6-4-3-5-7-23)41-32(28)31-20(2)46(43-40-31)25-14-10-22(35)11-15-25/h3-16,18H,1-2H3,(H2,37,38)

AuxInfo 1/1/N:32,33,2,3,4,5,6,11,12,13,14,7,8,9,10,15,1,16,29,30,23,24,20,21,22,18,17,19,25,27,28,26,31,45,46,34,44,35,36,37,38,39,40,41,42,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;;d7;s8;d9;s10;;;s1;d15s17;d16s18;d5s6;s7d8;s9d10;s11d12;s13d14;s15;s19;s25;s26;d27;d28;d17;s29;s30;t1;d25s31;s27;s28;d26;d36;d37;s16s20s38;s21s29s39;s22s30s40;s31;s23;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s44;s44;/rC:1.7328,-.0038,0;2.2707,-5.7279,0;2.68,-4.8155,0;1.2765,-5.8354,0;2.0891,-4.0023,0;.6855,-5.0223,0;-2.6387,4.9248,0;-4.2236,4.2189,0;-4.5353,-3.317,0;-5.0733,-1.6675,0;-3.0476,5.8431,0;-4.6326,5.1372,0;-5.4909,-3.6287,0;-6.0289,-1.9792,0;-.8675,.4975,0;.8095,-2.3397,0;.8675,.4975,0;;0,-1.75,0;1.0889,-4.1016,0;-3.2287,4.1174,0;-4.3313,-2.338,0;-4.0466,5.9539,0;-6.2426,-2.9613,0;-.8675,1.5027,0;-.8082,-2.3388,0;-1.735,2.0001,0;-1.7587,-2.0282,0;-1.8438,2.9941,0;-2.5695,-2.6134,0;.8675,1.5027,0;-.5447,4.1667,0;-2.5695,-3.6134,0;2.5981,-.505,0;0,2.0104,0;-2.6492,1.5913,0;-2.0678,-1.0755,0;-.5036,-3.2917,0;-3.3224,2.3329,0;-3.0694,-1.0727,0;.501,-3.2926,0;-2.8219,3.2039,0;-3.3806,-2.0279,0;1.735,2.0001,0;-4.4535,6.8674,0;-7.1933,-3.2714,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;2.2938,-3.5461,0;.1884,-5.076,0;-2.1415,4.8719,0;-4.5169,3.814,0;-4.1628,-3.6506,0;-4.9691,-1.1784,0;-2.7526,6.2467,0;-5.13,5.1879,0;-5.5929,-4.1182,0;-6.3999,-1.6439,0;-1.3001,.2469,0;1.285,-2.1853,0;-.2097,3.7956,0;-.1735,4.5017,0;-.8797,4.5379,0;-2.0695,-3.6134,0;-3.0695,-3.6134,0;-2.5695,-4.1134,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL5195897

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.sdf

Formula	C₃₃H₂₃Br₂N₁₁
MW	733.43
InChIKey	JMACMVVFRIBABR-GMXJMYKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.76
logP	7.60658
PSA	141.94
MR	181.952
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.70429
PM7_Total_Energy_ev	-6851.08696
PM7_Electronic_Energy_ev	-69116.21373
PM7_Dipole_Debye	1.38126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	619.4
PM7_COSMO_Volue_cubic_ang	725.33
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	3.2906451612903225
OPENEYE_Name	2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-[3-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-1-phenyl-pyrazol-4-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc(nc1N)c2c(n(nn2)c3ccc(cc3)Br)C)c4cn(nc4c5c(n(nn5)c6ccc(cc6)Br)C)c7ccccc7
Canonical_SMILES	N#Cc1c(N)nc(cc1c1cn(nc1c1nnn(c1C)c1ccc(cc1)Br)c1ccccc1)c1nnn(c1C)c1ccc(cc1)Br
InChI	1/C33H23Br2N11/c1-19-30(39-42-45(19)24-12-8-21(34)9-13-24)29-16-26(27(17-36)33(37)38-29)28-18-44(23-6-4-3-5-7-23)41-32(28)31-20(2)46(43-40-31)25-14-10-22(35)11-15-25/h3-16,18H,1-2H3,(H2,37,38)/f/h37H2
InChI_3D	1S/C33H23Br2N11/c1-19-30(39-42-45(19)24-12-8-21(34)9-13-24)29-16-26(27(17-36)33(37)38-29)28-18-44(23-6-4-3-5-7-23)41-32(28)31-20(2)46(43-40-31)25-14-10-22(35)11-15-25/h3-16,18H,1-2H3,(H2,37,38)
AuxInfo	1/1/N:32,33,2,3,4,5,6,11,12,13,14,7,8,9,10,15,1,16,29,30,23,24,20,21,22,18,17,19,25,27,28,26,31,45,46,34,44,35,36,37,38,39,40,41,42,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;;d7;s8;d9;s10;;;s1;d15s17;d16s18;d5s6;s7d8;s9d10;s11d12;s13d14;s15;s19;s25;s26;d27;d28;d17;s29;s30;t1;d25s31;s27;s28;d26;d36;d37;s16s20s38;s21s29s39;s22s30s40;s31;s23;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s44;s44;/rC:1.7328,-.0038,0;2.2707,-5.7279,0;2.68,-4.8155,0;1.2765,-5.8354,0;2.0891,-4.0023,0;.6855,-5.0223,0;-2.6387,4.9248,0;-4.2236,4.2189,0;-4.5353,-3.317,0;-5.0733,-1.6675,0;-3.0476,5.8431,0;-4.6326,5.1372,0;-5.4909,-3.6287,0;-6.0289,-1.9792,0;-.8675,.4975,0;.8095,-2.3397,0;.8675,.4975,0;;0,-1.75,0;1.0889,-4.1016,0;-3.2287,4.1174,0;-4.3313,-2.338,0;-4.0466,5.9539,0;-6.2426,-2.9613,0;-.8675,1.5027,0;-.8082,-2.3388,0;-1.735,2.0001,0;-1.7587,-2.0282,0;-1.8438,2.9941,0;-2.5695,-2.6134,0;.8675,1.5027,0;-.5447,4.1667,0;-2.5695,-3.6134,0;2.5981,-.505,0;0,2.0104,0;-2.6492,1.5913,0;-2.0678,-1.0755,0;-.5036,-3.2917,0;-3.3224,2.3329,0;-3.0694,-1.0727,0;.501,-3.2926,0;-2.8219,3.2039,0;-3.3806,-2.0279,0;1.735,2.0001,0;-4.4535,6.8674,0;-7.1933,-3.2714,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;2.2938,-3.5461,0;.1884,-5.076,0;-2.1415,4.8719,0;-4.5169,3.814,0;-4.1628,-3.6506,0;-4.9691,-1.1784,0;-2.7526,6.2467,0;-5.13,5.1879,0;-5.5929,-4.1182,0;-6.3999,-1.6439,0;-1.3001,.2469,0;1.285,-2.1853,0;-.2097,3.7956,0;-.1735,4.5017,0;-.8797,4.5379,0;-2.0695,-3.6134,0;-3.0695,-3.6134,0;-2.5695,-4.1134,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL5195897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195897.sdf