CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188439_p0_t1 (2530416)

Formula C₁₄H₉BrN₃O₃

MW 347.15

InChIKey LKIIICIBZAAGMZ-NQDHCLSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 2.6503

PSA 83.09

MR 84.1737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.00456

PM7_Total_Energy_ev -3496.09677

PM7_Electronic_Energy_ev -23082.34937

PM7_Dipole_Debye 3.85109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.066

PM7_LUMO_Energy_ev -6.033

PM7_COSMO_Area_square_ang 297.25

PM7_COSMO_Volue_cubic_ang 325.67

PM7_Electron_Affinity_ev 6.033

PM7_Ionization_Energy_ev 13.066

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -9.5495

PM7_Electronigativity_ev 9.5495

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 12.966436833499218

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

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)N(=O)=O)Br

Canonical_SMILES Brc1cn2c(=O)/c(=C/c3ccccc3)/[nH]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/p+1/fC14H9BrN3O3/h16H/q+1

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/h1-8,16H/b11-6-

AuxInfo 1/1/N:1,2,3,4,5,14,7,8,6,10,11,9,12,13,21,16,15,17,18,19,20/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:18.5/rA:30nCCCCCCCCCCCCCCNN+NOOOBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s8s12s13;s11d12;s9;d13;d17;d17;s10;s1;s2;s3;s4;s5;s7;s8;s14;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;1.736,-1.0071,0;2.6938,.311,0;.868,1.5079,0;3.0028,-2.2695,0;.002,2.0079,0;1.734,2.0079,0;-.8653,-1.507,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates CHEMBL5188439_p0_t1;CHEMBL5188439_p7_t0;CHEMBL5188439_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.sdf

Formula	C₁₄H₉BrN₃O₃
MW	347.15
InChIKey	LKIIICIBZAAGMZ-NQDHCLSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	2.6503
PSA	83.09
MR	84.1737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.00456
PM7_Total_Energy_ev	-3496.09677
PM7_Electronic_Energy_ev	-23082.34937
PM7_Dipole_Debye	3.85109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.066
PM7_LUMO_Energy_ev	-6.033
PM7_COSMO_Area_square_ang	297.25
PM7_COSMO_Volue_cubic_ang	325.67
PM7_Electron_Affinity_ev	6.033
PM7_Ionization_Energy_ev	13.066
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-9.5495
PM7_Electronigativity_ev	9.5495
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	12.966436833499218
OPENEYE_Name	(2~{Z})-2-benzylidene-6-bromo-8-nitro-imidazo[1,2-a]pyridin-1-ium-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)N(=O)=O)Br
Canonical_SMILES	Brc1cn2c(=O)/c(=C/c3ccccc3)/[nH]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/p+1/fC14H9BrN3O3/h16H/q+1
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/h1-8,16H/b11-6-
AuxInfo	1/1/N:1,2,3,4,5,14,7,8,6,10,11,9,12,13,21,16,15,17,18,19,20/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:18.5/rA:30nCCCCCCCCCCCCCCNN+NOOOBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s8s12s13;s11d12;s9;d13;d17;d17;s10;s1;s2;s3;s4;s5;s7;s8;s14;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;1.736,-1.0071,0;2.6938,.311,0;.868,1.5079,0;3.0028,-2.2695,0;.002,2.0079,0;1.734,2.0079,0;-.8653,-1.507,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	CHEMBL5188439_p0_t1;CHEMBL5188439_p7_t0;CHEMBL5188439_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188439_p0_t1.sdf