CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193388_p7_t0 (2535882)

Formula C₁₂H₁₂BrF₂N₄O

MW 346.16

InChIKey YVYXRTMMGQYIOO-UTZHQUNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.3151

PSA 85.42

MR 73.7755

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.14474

PM7_Total_Energy_ev -3822.56905

PM7_Electronic_Energy_ev -24452.47716

PM7_Dipole_Debye 20.07994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.742

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 289.77

PM7_COSMO_Volue_cubic_ang 320.3

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 11.742

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -7.7435

PM7_Electronigativity_ev 7.7435

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 7.498035794673003

OPENEYE_Name [(1~{S})-2-(4-bromo-2,6-difluoro-anilino)-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1c(c(c(cc1Br)F)NC(=O)C(Cc2c[nH]cn2)[NH3+])F

Canonical_SMILES [NH3+][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)/p+1/fC12H12BrF2N4O/h16-17,19H/q+1

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)/p+1/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:32cCCCCCCCCCCCCNNN+NOFFBrHHHHHHHHHHHH/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;s15;/rC:-5.1271,-1.6124,0;-4.1055,-.2102,0;;1.6196,0,0;-3.4018,-1.7962,0;-4.3147,-2.2044,0;-3.293,-.8021,0;-5.0267,-.6123,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-4.4191,-3.1989,0;-2.3784,-.3979,0;-5.8349,-.0235,0;-5.5836,-1.8166,0;-4.0511,.2869,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;

Duplicates CHEMBL5193388_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.sdf

Formula	C₁₂H₁₂BrF₂N₄O
MW	346.16
InChIKey	YVYXRTMMGQYIOO-UTZHQUNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.3151
PSA	85.42
MR	73.7755
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.14474
PM7_Total_Energy_ev	-3822.56905
PM7_Electronic_Energy_ev	-24452.47716
PM7_Dipole_Debye	20.07994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.742
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	289.77
PM7_COSMO_Volue_cubic_ang	320.3
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	11.742
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-7.7435
PM7_Electronigativity_ev	7.7435
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	7.498035794673003
OPENEYE_Name	[(1~{S})-2-(4-bromo-2,6-difluoro-anilino)-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1c(c(c(cc1Br)F)NC(=O)C(Cc2c[nH]cn2)[NH3+])F
Canonical_SMILES	[NH3+][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)/p+1/fC12H12BrF2N4O/h16-17,19H/q+1
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)/p+1/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:32cCCCCCCCCCCCCNNN+NOFFBrHHHHHHHHHHHH/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;s15;/rC:-5.1271,-1.6124,0;-4.1055,-.2102,0;;1.6196,0,0;-3.4018,-1.7962,0;-4.3147,-2.2044,0;-3.293,-.8021,0;-5.0267,-.6123,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-4.4191,-3.1989,0;-2.3784,-.3979,0;-5.8349,-.0235,0;-5.5836,-1.8166,0;-4.0511,.2869,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;
Duplicates	CHEMBL5193388_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193388_p7_t0.sdf