CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198078_t1 (2540992)

Formula C₉H₅Br₂N₃

MW 314.97

InChIKey LIFGJTPUCFFUJO-NDKGDYFDNA-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 113.57753

PM7_Total_Energy_ev -2174.1

PM7_Electronic_Energy_ev -11719.60806

PM7_Dipole_Debye 4.44815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 235.93

PM7_COSMO_Volue_cubic_ang 248.91

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.6990532776266356

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

SMILES C(#N)Cc1c2cc(c(cc2n[nH]1)Br)Br

Canonical_SMILES Brc1cc2c(CC#N)[nH]nc2cc1Br

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/h13H

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:;;s2;s3s4;d2;d3s6;d4;s1s8;t1;s8;d5s11;s6;s7;s2;s3;s9;s9;s11;/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;3.7858,.5022,0;

Duplicates CHEMBL5198078_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.sdf

Formula	C₉H₅Br₂N₃
MW	314.97
InChIKey	LIFGJTPUCFFUJO-NDKGDYFDNA-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	113.57753
PM7_Total_Energy_ev	-2174.1
PM7_Electronic_Energy_ev	-11719.60806
PM7_Dipole_Debye	4.44815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	235.93
PM7_COSMO_Volue_cubic_ang	248.91
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.6990532776266356
OPENEYE_Name	2-(5,6-dibromo-2~{H}-indazol-3-yl)acetonitrile
SMILES	C(#N)Cc1c2cc(c(cc2n[nH]1)Br)Br
Canonical_SMILES	Brc1cc2c(CC#N)[nH]nc2cc1Br
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/h13H
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:;;s2;s3s4;d2;d3s6;d4;s1s8;t1;s8;d5s11;s6;s7;s2;s3;s9;s9;s11;/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;3.7858,.5022,0;
Duplicates	CHEMBL5198078_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198078_t1.sdf