CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192633 (2535042)

Formula C₉H₆BrF₂N₃O

MW 290.07

InChIKey DUDXXTXMVMAQRX-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.602

PSA 57.78

MR 58.2084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.14041

PM7_Total_Energy_ev -3192.52975

PM7_Electronic_Energy_ev -16455.15522

PM7_Dipole_Debye 2.30069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 243.22

PM7_COSMO_Volue_cubic_ang 249.05

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.203141893611606

OPENEYE_Name ~{N}-(6-bromo-1~{H}-indazol-3-yl)-2,2-difluoro-acetamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C(F)F)Br

Canonical_SMILES O=C(C(F)F)Nc1n[nH]c2c1ccc(c2)Br

InChI 1/C9H6BrF2N3O/c10-4-1-2-5-6(3-4)14-15-8(5)13-9(16)7(11)12/h1-3,7H,(H2,13,14,15,16)/f/h13-14H

InChI_3D 1S/C9H6BrF2N3O/c10-4-1-2-5-6(3-4)14-15-8(5)13-9(16)7(11)12/h1-3,7H,(H2,13,14,15,16)

AuxInfo 1/1/N:2,1,3,6,4,5,9,7,8,16,14,15,12,11,10,13/E:(11,12)/F:m/E:m/rA:22nCCCCCCCCCNNNOFFBrHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d7;s5s10;s7s8;d8;s9;s9;s6;s1;s2;s3;s9;s11;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.9809,-1.4716,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;5.241,-2.1137,0;3.3388,-2.7317,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.4444,-2.8982,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates CHEMBL5192633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.sdf

Formula	C₉H₆BrF₂N₃O
MW	290.07
InChIKey	DUDXXTXMVMAQRX-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.602
PSA	57.78
MR	58.2084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.14041
PM7_Total_Energy_ev	-3192.52975
PM7_Electronic_Energy_ev	-16455.15522
PM7_Dipole_Debye	2.30069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	243.22
PM7_COSMO_Volue_cubic_ang	249.05
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.203141893611606
OPENEYE_Name	~{N}-(6-bromo-1~{H}-indazol-3-yl)-2,2-difluoro-acetamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C(F)F)Br
Canonical_SMILES	O=C(C(F)F)Nc1n[nH]c2c1ccc(c2)Br
InChI	1/C9H6BrF2N3O/c10-4-1-2-5-6(3-4)14-15-8(5)13-9(16)7(11)12/h1-3,7H,(H2,13,14,15,16)/f/h13-14H
InChI_3D	1S/C9H6BrF2N3O/c10-4-1-2-5-6(3-4)14-15-8(5)13-9(16)7(11)12/h1-3,7H,(H2,13,14,15,16)
AuxInfo	1/1/N:2,1,3,6,4,5,9,7,8,16,14,15,12,11,10,13/E:(11,12)/F:m/E:m/rA:22nCCCCCCCCCNNNOFFBrHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d7;s5s10;s7s8;d8;s9;s9;s6;s1;s2;s3;s9;s11;s12;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.9809,-1.4716,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;5.241,-2.1137,0;3.3388,-2.7317,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.4444,-2.8982,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5192633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192633.sdf