CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198078_t0 (2540991)

Formula C₉H₅Br₂N₃

MW 314.97

InChIKey LIFGJTPUCFFUJO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.15398

PSA 52.47

MR 61.0157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.4012

PM7_Total_Energy_ev -2174.49648

PM7_Electronic_Energy_ev -11761.03734

PM7_Dipole_Debye 4.46976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 234.42

PM7_COSMO_Volue_cubic_ang 247.92

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.5769087311402425

OPENEYE_Name 2-(5,6-dibromo-1~{H}-indazol-3-yl)acetonitrile

SMILES C(#N)Cc1c2cc(c(cc2[nH]n1)Br)Br

Canonical_SMILES Brc1cc2c(CC#N)n[nH]c2cc1Br

InChI 1/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)/f/h14H

InChI_3D 1S/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)

AuxInfo 1/1/N:9,1,2,3,4,6,7,8,5,13,14,10,11,12/F:m/rA:19nCCCCCCCCCNNNBrBrHHHHH/rB:;;d2;d3s4;s2;s3d6;s4;s1s8;t1;d8;s5s11;s6;s7;s2;s3;s9;s9;s12;/rC:3.3117,-2.2147,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;2.5272,-1.4182,0;3.4783,-1.1092,0;2.8483,1.7923,0;

Duplicates CHEMBL5198078_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.sdf

Formula	C₉H₅Br₂N₃
MW	314.97
InChIKey	LIFGJTPUCFFUJO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.15398
PSA	52.47
MR	61.0157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.4012
PM7_Total_Energy_ev	-2174.49648
PM7_Electronic_Energy_ev	-11761.03734
PM7_Dipole_Debye	4.46976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	234.42
PM7_COSMO_Volue_cubic_ang	247.92
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.5769087311402425
OPENEYE_Name	2-(5,6-dibromo-1~{H}-indazol-3-yl)acetonitrile
SMILES	C(#N)Cc1c2cc(c(cc2[nH]n1)Br)Br
Canonical_SMILES	Brc1cc2c(CC#N)n[nH]c2cc1Br
InChI	1/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)/f/h14H
InChI_3D	1S/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)
AuxInfo	1/1/N:9,1,2,3,4,6,7,8,5,13,14,10,11,12/F:m/rA:19nCCCCCCCCCNNNBrBrHHHHH/rB:;;d2;d3s4;s2;s3d6;s4;s1s8;t1;d8;s5s11;s6;s7;s2;s3;s9;s9;s12;/rC:3.3117,-2.2147,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;2.5272,-1.4182,0;3.4783,-1.1092,0;2.8483,1.7923,0;
Duplicates	CHEMBL5198078_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t0.sdf