CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189015_t0 (2531045)

Formula C₂₆H₁₈N₄O₅

MW 466.45

InChIKey OQBAWJVSAMZRGB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.2787

PSA 126.26

MR 132.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.70725

PM7_Total_Energy_ev -5651.86969

PM7_Electronic_Energy_ev -46452.84613

PM7_Dipole_Debye 10.43992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 464.97

PM7_COSMO_Volue_cubic_ang 523.91

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 3.5421844480201483

OPENEYE_Name ~{N}-[(~{E})-[5-(3-nitrophenyl)-2-furyl]methyleneamino]-2-(9-oxoacridin-10-yl)acetamide

SMILES c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)NN=Cc4ccc(o4)c5cccc(c5)[N+](=O)[O-]

Canonical_SMILES O=C(Cn1c2ccccc2c(=O)c2c1cccc2)N/N=C/c1ccc(o1)c1cccc(c1)[N](=O)O

InChI 1/C26H18N4O5/c31-25(16-29-22-10-3-1-8-20(22)26(32)21-9-2-4-11-23(21)29)28-27-15-19-12-13-24(35-19)17-6-5-7-18(14-17)30(33)34/h1-15H,16H2,(H,28,31)/f/h28H

InChI_3D 1S/C26H19N4O5/c31-25(16-29-22-10-3-1-8-20(22)26(32)21-9-2-4-11-23(21)29)28-27-15-19-12-13-24(35-19)17-6-5-7-18(14-17)30(33)34/h1-15H,16H2,(H,28,31)(H,33,34)/b27-15+

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,8,9,10,13,12,14,24,26,15,20,22,16,17,18,19,21,25,23,27,29,28,30,33,32,31,34,35/E:(1,2)(3,4)(8,9)(10,11)(20,21)(22,23)(33,34)/F:m/E:m/CRV:30.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;;s12;;s6d14;d7;d8;d9s16;d10s17;d11s14;d12s15;d13;s16s17;s22;;s25;w24;s18s19s26;s25s27;s20;s30;d23;d25;d30;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s26;s26;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;3.0672,-10.5824,0;3.6507,-9.7703,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.0672,-10.4797,0;4.8315,-8.0491,0;5.1405,-7.0964,0;2.2445,-8.7538,0;3.2445,-8.8565,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.6509,-9.5649,0;3.8315,-8.0469,0;4.3313,-6.5062,0;2.6012,.5067,0;4.3322,-5.5062,0;2.602,-3.5046,0;2.6029,-2.5046,0;3.4666,-5.0054,0;2.6038,-1.5046,0;3.4676,-4.0054,0;.6561,-9.4627,0;.0702,-10.2731,0;2.5985,1.5067,0;1.7355,-4.0038,0;.2472,-8.5501,0;3.5186,-7.0967,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;3.2723,-11.0384,0;4.1481,-9.8214,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.7755,-10.8858,0;5.125,-8.4538,0;5.6161,-6.9423,0;2.0414,-8.2969,0;4.7655,-5.2566,0;2.1029,-2.5041,0;3.1029,-2.5051,0;3.9008,-3.7558,0;

Duplicates CHEMBL5189015_t0;CHEMBL5189015_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.sdf

Formula	C₂₆H₁₈N₄O₅
MW	466.45
InChIKey	OQBAWJVSAMZRGB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.2787
PSA	126.26
MR	132.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.70725
PM7_Total_Energy_ev	-5651.86969
PM7_Electronic_Energy_ev	-46452.84613
PM7_Dipole_Debye	10.43992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	464.97
PM7_COSMO_Volue_cubic_ang	523.91
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	3.5421844480201483
OPENEYE_Name	~{N}-[(~{E})-[5-(3-nitrophenyl)-2-furyl]methyleneamino]-2-(9-oxoacridin-10-yl)acetamide
SMILES	c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)NN=Cc4ccc(o4)c5cccc(c5)[N+](=O)[O-]
Canonical_SMILES	O=C(Cn1c2ccccc2c(=O)c2c1cccc2)N/N=C/c1ccc(o1)c1cccc(c1)[N](=O)O
InChI	1/C26H18N4O5/c31-25(16-29-22-10-3-1-8-20(22)26(32)21-9-2-4-11-23(21)29)28-27-15-19-12-13-24(35-19)17-6-5-7-18(14-17)30(33)34/h1-15H,16H2,(H,28,31)/f/h28H
InChI_3D	1S/C26H19N4O5/c31-25(16-29-22-10-3-1-8-20(22)26(32)21-9-2-4-11-23(21)29)28-27-15-19-12-13-24(35-19)17-6-5-7-18(14-17)30(33)34/h1-15H,16H2,(H,28,31)(H,33,34)/b27-15+
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,8,9,10,13,12,14,24,26,15,20,22,16,17,18,19,21,25,23,27,29,28,30,33,32,31,34,35/E:(1,2)(3,4)(8,9)(10,11)(20,21)(22,23)(33,34)/F:m/E:m/CRV:30.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;;s12;;s6d14;d7;d8;d9s16;d10s17;d11s14;d12s15;d13;s16s17;s22;;s25;w24;s18s19s26;s25s27;s20;s30;d23;d25;d30;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s26;s26;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;3.0672,-10.5824,0;3.6507,-9.7703,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.0672,-10.4797,0;4.8315,-8.0491,0;5.1405,-7.0964,0;2.2445,-8.7538,0;3.2445,-8.8565,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.6509,-9.5649,0;3.8315,-8.0469,0;4.3313,-6.5062,0;2.6012,.5067,0;4.3322,-5.5062,0;2.602,-3.5046,0;2.6029,-2.5046,0;3.4666,-5.0054,0;2.6038,-1.5046,0;3.4676,-4.0054,0;.6561,-9.4627,0;.0702,-10.2731,0;2.5985,1.5067,0;1.7355,-4.0038,0;.2472,-8.5501,0;3.5186,-7.0967,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;3.2723,-11.0384,0;4.1481,-9.8214,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.7755,-10.8858,0;5.125,-8.4538,0;5.6161,-6.9423,0;2.0414,-8.2969,0;4.7655,-5.2566,0;2.1029,-2.5041,0;3.1029,-2.5051,0;3.9008,-3.7558,0;
Duplicates	CHEMBL5189015_t0;CHEMBL5189015_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189015_t0.sdf