CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193388_p0_t0 (2535880)

Formula C₁₂H₁₁BrF₂N₄O

MW 345.15

InChIKey YVYXRTMMGQYIOO-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.7322

PSA 83.8

MR 72.5178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.8886

PM7_Total_Energy_ev -3815.53826

PM7_Electronic_Energy_ev -24114.64336

PM7_Dipole_Debye 6.93615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 288.4

PM7_COSMO_Volue_cubic_ang 320.02

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.831840799759471

OPENEYE_Name (2~{S})-2-amino-~{N}-(4-bromo-2,6-difluoro-phenyl)-3-(1~{H}-imidazol-4-yl)propanamide

SMILES c1c(c(c(cc1Br)F)NC(=O)C(Cc2c[nH]cn2)N)F

Canonical_SMILES N[C@H](C(=O)Nc1c(F)cc(cc1F)Br)Cc1nc[nH]c1

InChI 1/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/t10-/m0/s1

AuxInfo 1/1/N:1,2,11,3,4,8,9,6,7,12,5,10,20,18,19,15,14,13,16,17/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCCCNNNNOFFBrHHHHHHHHHHH/rB:;;;;d1s5;s2d5;s1d2;d3;;s9;s10s11;d4s9;s3s4;s12;s5s10;d10;s6;s7;s8;s1;s2;s3;s4;s11;s11;s12;s14;s15;s15;s16;/rC:-1.8271,-6.8243,0;-3.2294,-5.8026,0;;1.6196,0,0;-1.6434,-5.0989,0;-1.2352,-6.0119,0;-2.6375,-4.9902,0;-2.8273,-6.7238,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.2407,-6.1163,0;-3.0417,-4.0755,0;-3.4161,-7.532,0;-1.623,-7.2807,0;-3.7265,-5.7482,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;

Duplicates CHEMBL5193388_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.sdf

Formula	C₁₂H₁₁BrF₂N₄O
MW	345.15
InChIKey	YVYXRTMMGQYIOO-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.7322
PSA	83.8
MR	72.5178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.8886
PM7_Total_Energy_ev	-3815.53826
PM7_Electronic_Energy_ev	-24114.64336
PM7_Dipole_Debye	6.93615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	288.4
PM7_COSMO_Volue_cubic_ang	320.02
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.831840799759471
OPENEYE_Name	(2~{S})-2-amino-~{N}-(4-bromo-2,6-difluoro-phenyl)-3-(1~{H}-imidazol-4-yl)propanamide
SMILES	c1c(c(c(cc1Br)F)NC(=O)C(Cc2c[nH]cn2)N)F
Canonical_SMILES	N[C@H](C(=O)Nc1c(F)cc(cc1F)Br)Cc1nc[nH]c1
InChI	1/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C12H11BrF2N4O/c13-6-1-8(14)11(9(15)2-6)19-12(20)10(16)3-7-4-17-5-18-7/h1-2,4-5,10H,3,16H2,(H,17,18)(H,19,20)/t10-/m0/s1
AuxInfo	1/1/N:1,2,11,3,4,8,9,6,7,12,5,10,20,18,19,15,14,13,16,17/E:(1,2)(8,9)(14,15)/F:m/E:m/rA:31cCCCCCCCCCCCCNNNNOFFBrHHHHHHHHHHH/rB:;;;;d1s5;s2d5;s1d2;d3;;s9;s10s11;d4s9;s3s4;s12;s5s10;d10;s6;s7;s8;s1;s2;s3;s4;s11;s11;s12;s14;s15;s15;s16;/rC:-1.8271,-6.8243,0;-3.2294,-5.8026,0;;1.6196,0,0;-1.6434,-5.0989,0;-1.2352,-6.0119,0;-2.6375,-4.9902,0;-2.8273,-6.7238,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.2407,-6.1163,0;-3.0417,-4.0755,0;-3.4161,-7.532,0;-1.623,-7.2807,0;-3.7265,-5.7482,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;
Duplicates	CHEMBL5193388_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p0_t0.sdf