CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188900_t0 (2530909)

Formula C₂₀H₁₂N₄O₇

MW 420.34

InChIKey RQFDMFMCWBQJRQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.85

logP 5.7791

PSA 167.59

MR 110.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.6266

PM7_Total_Energy_ev -5421.07245

PM7_Electronic_Energy_ev -38124.46593

PM7_Dipole_Debye 8.82796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 415.37

PM7_COSMO_Volue_cubic_ang 444.29

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 4.462632881637168

OPENEYE_Name (~{E})-1-[4-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenyl]-3-(5-nitro-2-furyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=Cc2ccc(o2)[N+](=O)[O-])Nc3nc4cc(ccc4o3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)Nc1nc2c(o1)ccc(c2)[N](=O)O)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C20H12N4O7/c25-17(8-6-15-7-10-19(30-15)24(28)29)12-1-3-13(4-2-12)21-20-22-16-11-14(23(26)27)5-9-18(16)31-20/h1-11H,(H,21,22)/f/h21H

InChI_3D 1S/C20H14N4O7/c25-17(8-6-15-7-10-19(30-15)24(28)29)12-1-3-13(4-2-12)21-20-22-16-11-14(23(26)27)5-9-18(16)31-20/h1-11H,(H,21,22)(H,26,27)(H,28,29)/b8-6+

AuxInfo 1/1/N:1,2,3,4,5,18,7,19,6,8,9,10,12,13,15,11,20,14,16,17,22,21,23,24,27,25,28,26,29,31,30/E:(1,2)(3,4)(26,27)(28,29)/F:m/E:m/CRV:23.5,24.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s1d2;s9;s3d4;s5d9;s6d11;d7;d8;;s15;w18;s10s19;s11d17;s12s17;s13;s16;s23;s24;d20;d23;d24;s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;0,1.0058,0;.868,1.5138,0;4.7966,-5.6703,0;4.588,-6.6498,0;.868,-.4978,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7859,-.3636,0;;1.736,1.0058,0;5.7914,-5.5687,0;5.454,-7.153,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;-.8653,-.5013,0;5.5568,-8.1477,0;-.8639,-1.5013,0;6.4696,-8.5561,0;7.2912,-2.9706,0;-1.732,-.0025,0;4.7468,-8.7341,0;2.6938,1.3169,0;6.2011,-6.4814,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4337,1.2545,0;.868,2.0138,0;4.4626,-5.2982,0;4.1309,-6.8525,0;.8677,-.9978,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;

Duplicates CHEMBL5188900_t0;CHEMBL5188900_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.sdf

Formula	C₂₀H₁₂N₄O₇
MW	420.34
InChIKey	RQFDMFMCWBQJRQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.85
logP	5.7791
PSA	167.59
MR	110.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.6266
PM7_Total_Energy_ev	-5421.07245
PM7_Electronic_Energy_ev	-38124.46593
PM7_Dipole_Debye	8.82796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	415.37
PM7_COSMO_Volue_cubic_ang	444.29
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	4.462632881637168
OPENEYE_Name	(~{E})-1-[4-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenyl]-3-(5-nitro-2-furyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2ccc(o2)[N+](=O)[O-])Nc3nc4cc(ccc4o3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nc2c(o1)ccc(c2)[N](=O)O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C20H12N4O7/c25-17(8-6-15-7-10-19(30-15)24(28)29)12-1-3-13(4-2-12)21-20-22-16-11-14(23(26)27)5-9-18(16)31-20/h1-11H,(H,21,22)/f/h21H
InChI_3D	1S/C20H14N4O7/c25-17(8-6-15-7-10-19(30-15)24(28)29)12-1-3-13(4-2-12)21-20-22-16-11-14(23(26)27)5-9-18(16)31-20/h1-11H,(H,21,22)(H,26,27)(H,28,29)/b8-6+
AuxInfo	1/1/N:1,2,3,4,5,18,7,19,6,8,9,10,12,13,15,11,20,14,16,17,22,21,23,24,27,25,28,26,29,31,30/E:(1,2)(3,4)(26,27)(28,29)/F:m/E:m/CRV:23.5,24.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s1d2;s9;s3d4;s5d9;s6d11;d7;d8;;s15;w18;s10s19;s11d17;s12s17;s13;s16;s23;s24;d20;d23;d24;s14s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;0,1.0058,0;.868,1.5138,0;4.7966,-5.6703,0;4.588,-6.6498,0;.868,-.4978,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7859,-.3636,0;;1.736,1.0058,0;5.7914,-5.5687,0;5.454,-7.153,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;-.8653,-.5013,0;5.5568,-8.1477,0;-.8639,-1.5013,0;6.4696,-8.5561,0;7.2912,-2.9706,0;-1.732,-.0025,0;4.7468,-8.7341,0;2.6938,1.3169,0;6.2011,-6.4814,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4337,1.2545,0;.868,2.0138,0;4.4626,-5.2982,0;4.1309,-6.8525,0;.8677,-.9978,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;
Duplicates	CHEMBL5188900_t0;CHEMBL5188900_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188900_t0.sdf