CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188439_p0_t0 (2530415)

Formula C₁₄H₈BrN₃O₃

MW 346.14

InChIKey LKIIICIBZAAGMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.6046

PSA 84.02

MR 83.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.98407

PM7_Total_Energy_ev -3488.97261

PM7_Electronic_Energy_ev -22505.47816

PM7_Dipole_Debye 3.33174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -2.165

PM7_COSMO_Area_square_ang 299.41

PM7_COSMO_Volue_cubic_ang 323.94

PM7_Electron_Affinity_ev 2.165

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -5.7135

PM7_Electronigativity_ev 5.7135

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 4.599701599267296

OPENEYE_Name (2~{Z})-2-benzylidene-6-bromo-8-nitro-imidazo[1,2-a]pyridin-3-one

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)[N+](=O)[O-])Br

Canonical_SMILES Brc1cn2C(=O)/C(=C/c3ccccc3)/N=c2c(c1)[N](=O)O

InChI 1/C14H8BrN3O3/c15-10-7-12(18(20)21)13-16-11(14(19)17(13)8-10)6-9-4-2-1-3-5-9/h1-8H

InChI_3D 1S/C14H9BrN3O3/c15-10-7-12(18(20)21)13-16-11(14(19)17(13)8-10)6-9-4-2-1-3-5-9/h1-8H,(H,20,21)/b11-6-

AuxInfo 1/0/N:1,2,3,4,5,14,7,8,6,10,11,9,12,13,21,15,16,17,19,18,20/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:29nCCCCCCCCCCCCCCNNN+O-OOBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;s9;s17;d13;d17;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;.8674,-1.4979,0;1.7332,-1.9984,0;3.0029,2.2678,0;.0011,-1.9974,0;-.8675,1.5033,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;

Duplicates CHEMBL5188439_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.sdf

Formula	C₁₄H₈BrN₃O₃
MW	346.14
InChIKey	LKIIICIBZAAGMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.6046
PSA	84.02
MR	83.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.98407
PM7_Total_Energy_ev	-3488.97261
PM7_Electronic_Energy_ev	-22505.47816
PM7_Dipole_Debye	3.33174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-2.165
PM7_COSMO_Area_square_ang	299.41
PM7_COSMO_Volue_cubic_ang	323.94
PM7_Electron_Affinity_ev	2.165
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-5.7135
PM7_Electronigativity_ev	5.7135
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	4.599701599267296
OPENEYE_Name	(2~{Z})-2-benzylidene-6-bromo-8-nitro-imidazo[1,2-a]pyridin-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)[N+](=O)[O-])Br
Canonical_SMILES	Brc1cn2C(=O)/C(=C/c3ccccc3)/N=c2c(c1)[N](=O)O
InChI	1/C14H8BrN3O3/c15-10-7-12(18(20)21)13-16-11(14(19)17(13)8-10)6-9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C14H9BrN3O3/c15-10-7-12(18(20)21)13-16-11(14(19)17(13)8-10)6-9-4-2-1-3-5-9/h1-8H,(H,20,21)/b11-6-
AuxInfo	1/0/N:1,2,3,4,5,14,7,8,6,10,11,9,12,13,21,15,16,17,19,18,20/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:29nCCCCCCCCCCCCCCNNN+O-OOBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;s9;s17;d13;d17;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;.8674,-1.4979,0;1.7332,-1.9984,0;3.0029,2.2678,0;.0011,-1.9974,0;-.8675,1.5033,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;
Duplicates	CHEMBL5188439_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t0.sdf