CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192718_t0 (2535141)

Formula C₁₄H₁₁BrN₄O₂

MW 347.17

InChIKey KBWBIFCXKBEJAW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.3333

PSA 90.37

MR 84.8279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.69701

PM7_Total_Energy_ev -3421.10149

PM7_Electronic_Energy_ev -23345.09462

PM7_Dipole_Debye 8.05855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 301.61

PM7_COSMO_Volue_cubic_ang 335.14

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 3.3266800235710074

OPENEYE_Name 5-bromo-~{N}-[(2-nitrophenyl)methyl]-1~{H}-indazol-7-amine

SMILES c1ccc(c(c1)CNc2cc(cc3c2[nH]nc3)Br)[N+](=O)[O-]

Canonical_SMILES Brc1cc(NCc2ccccc2[N](=O)O)c2c(c1)cn[nH]2

InChI 1/C14H11BrN4O2/c15-11-5-10-8-17-18-14(10)12(6-11)16-7-9-3-1-2-4-13(9)19(20)21/h1-6,8,16H,7H2,(H,17,18)/f/h18H

InChI_3D 1S/C14H12BrN4O2/c15-11-5-10-8-17-18-14(10)12(6-11)16-7-9-3-1-2-4-13(9)19(20)21/h1-6,8,16H,7H2,(H,17,18)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,9,8,13,11,12,10,21,17,15,16,18,19,20/E:(20,21)/F:m/E:m/CRV:19.5/rA:32nCCCCCCCCCCCCCCNNNN+O-OBrHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s8;s6d10;d4s9;s5d6;s9;d7;s10s15;s11s14;s12;s18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:-2.5992,3.5085,0;-2.605,4.5085,0;-1.7331,3.0085,0;-1.736,5.0137,0;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;1.736,-.0013,0;-.8641,3.5137,0;1.736,1.0058,0;.868,1.5137,0;-.8611,4.5188,0;;.002,3.0137,0;3.2858,.5022,0;2.6938,1.3168,0;.868,2.5137,0;.0035,5.0214,0;.0005,6.0214,0;.871,4.524,0;-.8653,-.5012,0;-3.0314,3.2572,0;-3.0391,4.7566,0;-1.7323,2.5085,0;-1.7389,5.5137,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,-.7881,0;.252,3.4467,0;-.248,2.5807,0;2.8483,1.7923,0;1.301,2.7637,0;

Duplicates CHEMBL5192718_t0;CHEMBL5192718_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.sdf

Formula	C₁₄H₁₁BrN₄O₂
MW	347.17
InChIKey	KBWBIFCXKBEJAW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.3333
PSA	90.37
MR	84.8279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.69701
PM7_Total_Energy_ev	-3421.10149
PM7_Electronic_Energy_ev	-23345.09462
PM7_Dipole_Debye	8.05855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	301.61
PM7_COSMO_Volue_cubic_ang	335.14
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	3.3266800235710074
OPENEYE_Name	5-bromo-~{N}-[(2-nitrophenyl)methyl]-1~{H}-indazol-7-amine
SMILES	c1ccc(c(c1)CNc2cc(cc3c2[nH]nc3)Br)[N+](=O)[O-]
Canonical_SMILES	Brc1cc(NCc2ccccc2[N](=O)O)c2c(c1)cn[nH]2
InChI	1/C14H11BrN4O2/c15-11-5-10-8-17-18-14(10)12(6-11)16-7-9-3-1-2-4-13(9)19(20)21/h1-6,8,16H,7H2,(H,17,18)/f/h18H
InChI_3D	1S/C14H12BrN4O2/c15-11-5-10-8-17-18-14(10)12(6-11)16-7-9-3-1-2-4-13(9)19(20)21/h1-6,8,16H,7H2,(H,17,18)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,9,8,13,11,12,10,21,17,15,16,18,19,20/E:(20,21)/F:m/E:m/CRV:19.5/rA:32nCCCCCCCCCCCCCCNNNN+O-OBrHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s8;s6d10;d4s9;s5d6;s9;d7;s10s15;s11s14;s12;s18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:-2.5992,3.5085,0;-2.605,4.5085,0;-1.7331,3.0085,0;-1.736,5.0137,0;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;1.736,-.0013,0;-.8641,3.5137,0;1.736,1.0058,0;.868,1.5137,0;-.8611,4.5188,0;;.002,3.0137,0;3.2858,.5022,0;2.6938,1.3168,0;.868,2.5137,0;.0035,5.0214,0;.0005,6.0214,0;.871,4.524,0;-.8653,-.5012,0;-3.0314,3.2572,0;-3.0391,4.7566,0;-1.7323,2.5085,0;-1.7389,5.5137,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,-.7881,0;.252,3.4467,0;-.248,2.5807,0;2.8483,1.7923,0;1.301,2.7637,0;
Duplicates	CHEMBL5192718_t0;CHEMBL5192718_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192718_t0.sdf