CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189360_t0 (2531425)

Formula C₃₃H₂₃BrN₁₂O₂

MW 699.53

InChIKey WRJUUCSMRCVTRD-XLJXAGCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.26

logP 7.16688

PSA 191.6

MR 181.494

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 319.38682

PM7_Total_Energy_ev -7402.48597

PM7_Electronic_Energy_ev -74351.08405

PM7_Dipole_Debye 4.06884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 621.75

PM7_COSMO_Volue_cubic_ang 728.22

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 3.8928537426581067

OPENEYE_Name 2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-[3-[5-methyl-1-(3-nitrophenyl)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)c6cccc(c6)[N+](=O)[O-])C)c7ccccc7

Canonical_SMILES N#Cc1c(N)nc(cc1c1cn(nc1c1nnn(c1C)c1cccc(c1)[N](=O)O)c1ccccc1)c1nnn(c1C)c1ccc(cc1)Br

InChI 1/C33H23BrN12O2/c1-19-30(38-41-44(19)23-13-11-21(34)12-14-23)29-16-26(27(17-35)33(36)37-29)28-18-43(22-7-4-3-5-8-22)40-32(28)31-20(2)45(42-39-31)24-9-6-10-25(15-24)46(47)48/h3-16,18H,1-2H3,(H2,36,37)/f/h36H2

InChI_3D 1S/C33H24BrN12O2/c1-19-30(38-41-44(19)23-13-11-21(34)12-14-23)29-16-26(27(17-35)33(36)37-29)28-18-43(22-7-4-3-5-8-22)40-32(28)31-20(2)45(42-39-31)24-9-6-10-25(15-24)46(47)48/h3-16,18H,1-2H3,(H2,36,37)(H,47,48)

AuxInfo 1/1/N:32,33,2,3,4,5,6,7,8,11,12,13,9,10,15,14,1,16,29,30,24,20,21,22,23,18,17,19,25,27,28,26,31,48,34,44,35,36,37,38,39,40,41,42,43,45,46,47/E:(4,5)(7,8)(11,12)(13,14)(47,48)/F:m/E:m/CRV:46.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+O-OBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;s5;d9;s10;;;;s1;d14s17;d16s18;d6s7;s9d10;s8d15;d11s15;s12d13;s14;s19;s25;s26;d27;d28;d17;s29;s30;t1;d25s31;s27;s28;d26;d36;d37;s16s20s38;s21s29s39;s22s30s40;s31;s23;s45;d45;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;-6.0282,-1.9767,0;2.0891,-4.0023,0;.6855,-5.0223,0;-5.0762,-1.6707,0;-2.6387,4.9248,0;-4.2236,4.2189,0;-6.2376,-2.9598,0;-3.0476,5.8431,0;-4.6326,5.1372,0;-.8675,.4975,0;-4.5406,-3.3211,0;.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;-5.4948,-3.6371,0;-4.0466,5.9539,0;-.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;-5.703,-4.6151,0;-6.6542,-4.9238,0;-4.9601,-5.2845,0;-4.4535,6.8674,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;-6.3992,-1.6414,0;2.2938,-3.5461,0;.1884,-5.076,0;-4.972,-1.1817,0;-2.1415,4.8719,0;-4.5169,3.814,0;-6.7136,-3.1128,0;-2.7526,6.2467,0;-5.13,5.1879,0;-1.3001,.2469,0;-4.1682,-3.6547,0;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 CHEMBL5189360_t0;CHEMBL5189360_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.sdf

Formula	C₃₃H₂₃BrN₁₂O₂
MW	699.53
InChIKey	WRJUUCSMRCVTRD-XLJXAGCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.26
logP	7.16688
PSA	191.6
MR	181.494
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	319.38682
PM7_Total_Energy_ev	-7402.48597
PM7_Electronic_Energy_ev	-74351.08405
PM7_Dipole_Debye	4.06884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	621.75
PM7_COSMO_Volue_cubic_ang	728.22
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	3.8928537426581067
OPENEYE_Name	2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-[3-[5-methyl-1-(3-nitrophenyl)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)c6cccc(c6)[N+](=O)[O-])C)c7ccccc7
Canonical_SMILES	N#Cc1c(N)nc(cc1c1cn(nc1c1nnn(c1C)c1cccc(c1)[N](=O)O)c1ccccc1)c1nnn(c1C)c1ccc(cc1)Br
InChI	1/C33H23BrN12O2/c1-19-30(38-41-44(19)23-13-11-21(34)12-14-23)29-16-26(27(17-35)33(36)37-29)28-18-43(22-7-4-3-5-8-22)40-32(28)31-20(2)45(42-39-31)24-9-6-10-25(15-24)46(47)48/h3-16,18H,1-2H3,(H2,36,37)/f/h36H2
InChI_3D	1S/C33H24BrN12O2/c1-19-30(38-41-44(19)23-13-11-21(34)12-14-23)29-16-26(27(17-35)33(36)37-29)28-18-43(22-7-4-3-5-8-22)40-32(28)31-20(2)45(42-39-31)24-9-6-10-25(15-24)46(47)48/h3-16,18H,1-2H3,(H2,36,37)(H,47,48)
AuxInfo	1/1/N:32,33,2,3,4,5,6,7,8,11,12,13,9,10,15,14,1,16,29,30,24,20,21,22,23,18,17,19,25,27,28,26,31,48,34,44,35,36,37,38,39,40,41,42,43,45,46,47/E:(4,5)(7,8)(11,12)(13,14)(47,48)/F:m/E:m/CRV:46.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+O-OBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;s5;d9;s10;;;;s1;d14s17;d16s18;d6s7;s9d10;s8d15;d11s15;s12d13;s14;s19;s25;s26;d27;d28;d17;s29;s30;t1;d25s31;s27;s28;d26;d36;d37;s16s20s38;s21s29s39;s22s30s40;s31;s23;s45;d45;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;-6.0282,-1.9767,0;2.0891,-4.0023,0;.6855,-5.0223,0;-5.0762,-1.6707,0;-2.6387,4.9248,0;-4.2236,4.2189,0;-6.2376,-2.9598,0;-3.0476,5.8431,0;-4.6326,5.1372,0;-.8675,.4975,0;-4.5406,-3.3211,0;.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;-5.4948,-3.6371,0;-4.0466,5.9539,0;-.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;-5.703,-4.6151,0;-6.6542,-4.9238,0;-4.9601,-5.2845,0;-4.4535,6.8674,0;2.5646,-6.1324,0;3.1773,-4.7639,0;1.0738,-6.2925,0;-6.3992,-1.6414,0;2.2938,-3.5461,0;.1884,-5.076,0;-4.972,-1.1817,0;-2.1415,4.8719,0;-4.5169,3.814,0;-6.7136,-3.1128,0;-2.7526,6.2467,0;-5.13,5.1879,0;-1.3001,.2469,0;-4.1682,-3.6547,0;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	CHEMBL5189360_t0;CHEMBL5189360_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189360_t0.sdf