CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197844 (2540743)

Formula C₂₆H₂₄NO₃P

MW 429.45

InChIKey YMGUNXZXXQDWPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 6.3644

PSA 58.23

MR 126.379

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.36168

PM7_Total_Energy_ev -4765.63165

PM7_Electronic_Energy_ev -42686.89507

PM7_Dipole_Debye 5.74414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 417.99

PM7_COSMO_Volue_cubic_ang 500.87

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.6400755002014233

OPENEYE_Name 4-diethoxyphosphoryl-6-phenyl-7~{H}-indeno[2,1-c]quinoline

SMILES c1ccc(cc1)c2c3c(c4cccc(c4n2)P(=O)(OCC)OCC)-c5ccccc5C3

Canonical_SMILES CCOP(=O)(c1cccc2c1nc(c1ccccc1)c1c2c2ccccc2C1)OCC

InChI 1/C26H24NO3P/c1-3-29-31(28,30-4-2)23-16-10-15-21-24-20-14-9-8-13-19(20)17-22(24)25(27-26(21)23)18-11-6-5-7-12-18/h5-16H,3-4,17H2,1-2H3

InChI_3D 1S/C26H24NO3P/c1-3-29-31(28,30-4-2)23-16-10-15-21-24-20-14-9-8-13-19(20)17-22(24)25(27-26(21)23)18-11-6-5-7-12-18/h5-16H,3-4,17H2,1-2H3

AuxInfo 1/0/N:23,24,25,26,1,2,3,5,4,6,8,9,11,10,7,12,22,14,17,15,13,18,20,16,21,19,27,28,29,30,31/E:(1,2)(3,4)(6,7)(11,12)(29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d13s15;d11s15;s16;s13;d12s19;s14d18;s17s18;;;s23;s24;d19s21;;s25;s26;s20d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-1.737,-6.7947,0;-2.6041,-6.2965,0;-.8691,-6.2979,0;-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-1.741,-.0093,0;-2.6033,-5.2913,0;-.8683,-5.2927,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;;-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;.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;.3745,-2.3698,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-1.7374,-7.2947,0;-3.0369,-6.5468,0;-.4366,-6.5488,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-2.1757,.2377,0;-3.0369,-5.0423,0;-.4344,-5.0443,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;.4317,.2523,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;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 CHEMBL5197844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.sdf

Formula	C₂₆H₂₄NO₃P
MW	429.45
InChIKey	YMGUNXZXXQDWPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	6.3644
PSA	58.23
MR	126.379
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.36168
PM7_Total_Energy_ev	-4765.63165
PM7_Electronic_Energy_ev	-42686.89507
PM7_Dipole_Debye	5.74414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	417.99
PM7_COSMO_Volue_cubic_ang	500.87
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.6400755002014233
OPENEYE_Name	4-diethoxyphosphoryl-6-phenyl-7~{H}-indeno[2,1-c]quinoline
SMILES	c1ccc(cc1)c2c3c(c4cccc(c4n2)P(=O)(OCC)OCC)-c5ccccc5C3
Canonical_SMILES	CCOP(=O)(c1cccc2c1nc(c1ccccc1)c1c2c2ccccc2C1)OCC
InChI	1/C26H24NO3P/c1-3-29-31(28,30-4-2)23-16-10-15-21-24-20-14-9-8-13-19(20)17-22(24)25(27-26(21)23)18-11-6-5-7-12-18/h5-16H,3-4,17H2,1-2H3
InChI_3D	1S/C26H24NO3P/c1-3-29-31(28,30-4-2)23-16-10-15-21-24-20-14-9-8-13-19(20)17-22(24)25(27-26(21)23)18-11-6-5-7-12-18/h5-16H,3-4,17H2,1-2H3
AuxInfo	1/0/N:23,24,25,26,1,2,3,5,4,6,8,9,11,10,7,12,22,14,17,15,13,18,20,16,21,19,27,28,29,30,31/E:(1,2)(3,4)(6,7)(11,12)(29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d13s15;d11s15;s16;s13;d12s19;s14d18;s17s18;;;s23;s24;d19s21;;s25;s26;s20d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-1.737,-6.7947,0;-2.6041,-6.2965,0;-.8691,-6.2979,0;-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-1.741,-.0093,0;-2.6033,-5.2913,0;-.8683,-5.2927,0;-5.2387,-1.0093,0;-5.24,-3.0345,0;;-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;.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;.3745,-2.3698,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-1.7374,-7.2947,0;-3.0369,-6.5468,0;-.4366,-6.5488,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-2.1757,.2377,0;-3.0369,-5.0423,0;-.4344,-5.0443,0;-5.2377,-.5093,0;-5.2394,-3.5345,0;.4317,.2523,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;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	CHEMBL5197844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197844.sdf