CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186279 (2528118)

Formula C₂₆H₂₇FNO₃P

MW 451.48

InChIKey FJYDGIHEFJCQPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 6.3261

PSA 57.37

MR 128.878

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.0779

PM7_Total_Energy_ev -5272.66115

PM7_Electronic_Energy_ev -47935.9743

PM7_Dipole_Debye 3.16315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 424.5

PM7_COSMO_Volue_cubic_ang 534.23

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.359206153556643

OPENEYE_Name (6~{S},6~{a}~{R},11~{b}~{R})-4-diethoxyphosphoryl-6-(4-fluorophenyl)-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinoline

SMILES c1ccc2c(c1)CC3C2c4cccc(c4NC3c5ccc(cc5)F)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1cccc2c1N[C@H](c1ccc(cc1)F)[C@H]1[C@@H]2c2ccccc2C1)OCC

InChI 1/C26H27FNO3P/c1-3-30-32(29,31-4-2)23-11-7-10-21-24-20-9-6-5-8-18(20)16-22(24)25(28-26(21)23)17-12-14-19(27)15-13-17/h5-15,22,24-25,28H,3-4,16H2,1-2H3

InChI_3D 1S/C26H27FNO3P/c1-3-30-32(29,31-4-2)23-11-7-10-21-24-20-9-6-5-8-18(20)16-22(24)25(28-26(21)23)17-12-14-19(27)15-13-17/h5-15,22,24-25,28H,3-4,16H2,1-2H3/t22-,24-,25-/m1/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,5,6,11,7,8,9,10,19,12,13,17,14,15,22,18,20,21,16,31,27,28,29,30,32/E:(1,2)(3,4)(12,13)(14,15)(30,31)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;s7d8;d4;d5s13;s6;d15;s9d10;d11s16;s13;s14s15;s12;s19s20s21;;;s23;s24;s16s21;;s25;s26;s17;s18d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-1.741,-.0093,0;.3742,-4.2,0;-.9558,-5.3142,0;1.0197,-4.9705,0;-.3102,-6.0847,0;;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-.8634,-1.5098,0;.6808,-5.9168,0;.0036,-1.0051,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;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;1.323,-6.6834,0;.8714,-1.502,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-2.1757,.2377,0;.5449,-3.7301,0;-1.4484,-5.3999,0;1.5119,-4.8827,0;-.483,-6.5539,0;.4317,.2523,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;2.796,.853,0;1.9282,1.3499,0;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;2.8555,-2.0619,0;2.3586,-2.9297,0;-.4224,-2.777,0;

Duplicates CHEMBL5186279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.sdf

Formula	C₂₆H₂₇FNO₃P
MW	451.48
InChIKey	FJYDGIHEFJCQPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	6.3261
PSA	57.37
MR	128.878
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.0779
PM7_Total_Energy_ev	-5272.66115
PM7_Electronic_Energy_ev	-47935.9743
PM7_Dipole_Debye	3.16315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	424.5
PM7_COSMO_Volue_cubic_ang	534.23
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.359206153556643
OPENEYE_Name	(6~{S},6~{a}~{R},11~{b}~{R})-4-diethoxyphosphoryl-6-(4-fluorophenyl)-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinoline
SMILES	c1ccc2c(c1)CC3C2c4cccc(c4NC3c5ccc(cc5)F)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1cccc2c1N[C@H](c1ccc(cc1)F)[C@H]1[C@@H]2c2ccccc2C1)OCC
InChI	1/C26H27FNO3P/c1-3-30-32(29,31-4-2)23-11-7-10-21-24-20-9-6-5-8-18(20)16-22(24)25(28-26(21)23)17-12-14-19(27)15-13-17/h5-15,22,24-25,28H,3-4,16H2,1-2H3
InChI_3D	1S/C26H27FNO3P/c1-3-30-32(29,31-4-2)23-11-7-10-21-24-20-9-6-5-8-18(20)16-22(24)25(28-26(21)23)17-12-14-19(27)15-13-17/h5-15,22,24-25,28H,3-4,16H2,1-2H3/t22-,24-,25-/m1/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,5,6,11,7,8,9,10,19,12,13,17,14,15,22,18,20,21,16,31,27,28,29,30,32/E:(1,2)(3,4)(12,13)(14,15)(30,31)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;s7d8;d4;d5s13;s6;d15;s9d10;d11s16;s13;s14s15;s12;s19s20s21;;;s23;s24;s16s21;;s25;s26;s17;s18d28s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-1.741,-.0093,0;.3742,-4.2,0;-.9558,-5.3142,0;1.0197,-4.9705,0;-.3102,-6.0847,0;;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-.8634,-1.5098,0;.6808,-5.9168,0;.0036,-1.0051,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;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;1.323,-6.6834,0;.8714,-1.502,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-2.1757,.2377,0;.5449,-3.7301,0;-1.4484,-5.3999,0;1.5119,-4.8827,0;-.483,-6.5539,0;.4317,.2523,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;2.796,.853,0;1.9282,1.3499,0;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;2.8555,-2.0619,0;2.3586,-2.9297,0;-.4224,-2.777,0;
Duplicates	CHEMBL5186279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186279.sdf