CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190704_t0 (2532954)

Formula C₂₆H₂₁N₂O₆P

MW 488.44

InChIKey FQMLBPNODJKWFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 6.3274

PSA 124.96

MR 134.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.7627

PM7_Total_Energy_ev -5793.72566

PM7_Electronic_Energy_ev -51721.01387

PM7_Dipole_Debye 10.59078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -2.316

PM7_COSMO_Area_square_ang 446.13

PM7_COSMO_Volue_cubic_ang 533.97

PM7_Electron_Affinity_ev 2.316

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -5.8635

PM7_Electronigativity_ev 5.8635

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 4.845755073995772

OPENEYE_Name 4-diethoxyphosphoryl-6-(4-nitrophenyl)indeno[2,1-c]quinolin-7-one

SMILES c1ccc2c(c1)-c3c4cccc(c4nc(c3C2=O)c5ccc(cc5)[N+](=O)[O-])P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1cccc2c1nc(c1ccc(cc1)[N](=O)O)c1c2c2ccccc2C1=O)OCC

InChI 1/C26H21N2O6P/c1-3-33-35(32,34-4-2)21-11-7-10-20-22-18-8-5-6-9-19(18)26(29)23(22)24(27-25(20)21)16-12-14-17(15-13-16)28(30)31/h5-15H,3-4H2,1-2H3

InChI_3D 1S/C26H22N2O6P/c1-3-33-35(32,34-4-2)21-11-7-10-20-22-18-8-5-6-9-19(18)26(29)23(22)24(27-25(20)21)16-12-14-17(15-13-16)28(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)

AuxInfo 1/0/N:23,24,25,26,1,2,3,5,8,4,11,6,7,9,10,13,19,14,16,12,20,15,17,21,18,22,27,28,30,29,31,32,33,34,35/E:(1,2)(3,4)(12,13)(14,15)(30,31)(33,34)/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s3;s4;s6d7;d5;d12s14;d8s14;s15;s12;s9d10;d11s18;s13d17;s16s17;;;s23;s24;d18s21;s19;s28;d22;d28;;s25;s26;s20d32s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-1.741,-.0093,0;-5.2387,-1.0093,0;-.8683,-5.2825,0;-2.6033,-5.2811,0;-5.24,-3.0345,0;-.8691,-6.2877,0;-2.6041,-6.2863,0;;-1.7352,-1.0093,0;-1.7354,-4.7843,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-1.737,-6.7947,0;.0036,-1.0051,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.3621,1.1014,0;3.4748,-2.9927,0;1.8652,.2336,0;2.607,-2.4958,0;-.8562,-2.5284,0;-1.7377,-7.7947,0;-.8721,-8.2954,0;-3.4859,-4.0381,0;-2.6041,-8.294,0;.3745,-2.3698,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-2.1757,.2377,0;-5.2377,-.5093,0;-.4355,-5.0322,0;-3.0358,-5.0302,0;-5.2394,-3.5345,0;-.4355,-6.5367,0;-3.038,-6.5347,0;.4317,.2523,0;1.9282,1.3499,0;2.796,.853,0;2.6106,1.5353,0;3.2264,-3.4266,0;3.7233,-2.5588,0;3.9087,-3.2411,0;2.2991,-.0148,0;1.4313,.4821,0;2.3586,-2.9297,0;2.8555,-2.0619,0;

Duplicates CHEMBL5190704_t0;CHEMBL5190704_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.sdf

Formula	C₂₆H₂₁N₂O₆P
MW	488.44
InChIKey	FQMLBPNODJKWFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	6.3274
PSA	124.96
MR	134.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.7627
PM7_Total_Energy_ev	-5793.72566
PM7_Electronic_Energy_ev	-51721.01387
PM7_Dipole_Debye	10.59078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-2.316
PM7_COSMO_Area_square_ang	446.13
PM7_COSMO_Volue_cubic_ang	533.97
PM7_Electron_Affinity_ev	2.316
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-5.8635
PM7_Electronigativity_ev	5.8635
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	4.845755073995772
OPENEYE_Name	4-diethoxyphosphoryl-6-(4-nitrophenyl)indeno[2,1-c]quinolin-7-one
SMILES	c1ccc2c(c1)-c3c4cccc(c4nc(c3C2=O)c5ccc(cc5)[N+](=O)[O-])P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1cccc2c1nc(c1ccc(cc1)[N](=O)O)c1c2c2ccccc2C1=O)OCC
InChI	1/C26H21N2O6P/c1-3-33-35(32,34-4-2)21-11-7-10-20-22-18-8-5-6-9-19(18)26(29)23(22)24(27-25(20)21)16-12-14-17(15-13-16)28(30)31/h5-15H,3-4H2,1-2H3
InChI_3D	1S/C26H22N2O6P/c1-3-33-35(32,34-4-2)21-11-7-10-20-22-18-8-5-6-9-19(18)26(29)23(22)24(27-25(20)21)16-12-14-17(15-13-16)28(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)
AuxInfo	1/0/N:23,24,25,26,1,2,3,5,8,4,11,6,7,9,10,13,19,14,16,12,20,15,17,21,18,22,27,28,30,29,31,32,33,34,35/E:(1,2)(3,4)(12,13)(14,15)(30,31)(33,34)/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s3;s4;s6d7;d5;d12s14;d8s14;s15;s12;s9d10;d11s18;s13d17;s16s17;;;s23;s24;d18s21;s19;s28;d22;d28;;s25;s26;s20d32s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-1.741,-.0093,0;-5.2387,-1.0093,0;-.8683,-5.2825,0;-2.6033,-5.2811,0;-5.24,-3.0345,0;-.8691,-6.2877,0;-2.6041,-6.2863,0;;-1.7352,-1.0093,0;-1.7354,-4.7843,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-1.737,-6.7947,0;.0036,-1.0051,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.3621,1.1014,0;3.4748,-2.9927,0;1.8652,.2336,0;2.607,-2.4958,0;-.8562,-2.5284,0;-1.7377,-7.7947,0;-.8721,-8.2954,0;-3.4859,-4.0381,0;-2.6041,-8.294,0;.3745,-2.3698,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-2.1757,.2377,0;-5.2377,-.5093,0;-.4355,-5.0322,0;-3.0358,-5.0302,0;-5.2394,-3.5345,0;-.4355,-6.5367,0;-3.038,-6.5347,0;.4317,.2523,0;1.9282,1.3499,0;2.796,.853,0;2.6106,1.5353,0;3.2264,-3.4266,0;3.7233,-2.5588,0;3.9087,-3.2411,0;2.2991,-.0148,0;1.4313,.4821,0;2.3586,-2.9297,0;2.8555,-2.0619,0;
Duplicates	CHEMBL5190704_t0;CHEMBL5190704_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190704_t0.sdf