CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199495 (2542467)

Formula C₂₇H₂₁F₃NO₄P

MW 511.44

InChIKey QLUSYVUPGBLHRN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7

logP 7.0234

PSA 75.3

MR 131.802

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.81486

PM7_Total_Energy_ev -6540.46115

PM7_Electronic_Energy_ev -53286.32298

PM7_Dipole_Debye 6.31243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -2.219

PM7_COSMO_Area_square_ang 477.24

PM7_COSMO_Volue_cubic_ang 562.79

PM7_Electron_Affinity_ev 2.219

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -5.818

PM7_Electronigativity_ev 5.818

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 4.702573492636843

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

SMILES c1ccc2c(c1)-c3c4cc(ccc4nc(c3C2=O)c5ccc(cc5)C(F)(F)F)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1ccc2c(c1)c1c3ccccc3C(=O)c1c(n2)c1ccc(cc1)C(F)(F)F)OCC

InChI 1/C27H21F3NO4P/c1-3-34-36(33,35-4-2)18-13-14-22-21(15-18)23-19-7-5-6-8-20(19)26(32)24(23)25(31-22)16-9-11-17(12-10-16)27(28,29)30/h5-15H,3-4H2,1-2H3

InChI_3D 1S/C27H21F3NO4P/c1-3-34-36(33,35-4-2)18-13-14-22-21(15-18)23-19-7-5-6-8-20(19)26(32)24(23)25(31-22)16-9-11-17(12-10-16)27(28,29)30/h5-15H,3-4H2,1-2H3

AuxInfo 1/0/N:23,24,25,26,1,2,3,6,4,5,7,8,10,9,11,13,18,20,14,16,12,19,15,17,21,22,27,33,34,35,28,29,30,31,32,36/E:(1,2)(3,4)(9,10)(11,12)(28,29,30)(34,35)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;s11;s4d5;d3;d12s14;d6s14;s15;s7d8;s9s12;s10d11;s13d17;s16s17;;;s23;s24;s18;d19s21;d22;;s25;s26;s27;s27;s27;s20d30s31s32;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;-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;.0036,-1.0051,0;;-1.741,-.0093,0;-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;-1.737,-6.7947,0;-.8634,-1.5098,0;-.8777,.4983,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.1089,2.271,0;-.9137,5.2482,0;1.109,2.2634,0;-.9062,4.2482,0;-1.7377,-7.7947,0;-.8562,-2.5284,0;-3.4859,-4.0381,0;-1.8909,2.2407,0;.109,2.2558,0;-.8986,3.2482,0;-.7377,-7.7955,0;-2.7377,-7.7939,0;-1.7385,-8.7947,0;-.891,2.2482,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-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;.4375,-1.2535,0;.4317,.2523,0;-2.1757,.2377,0;2.1051,2.771,0;2.1127,1.771,0;2.6089,2.2748,0;-1.4137,5.2444,0;-.4138,5.252,0;-.9175,5.7481,0;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;

Duplicates CHEMBL5199495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.sdf

Formula	C₂₇H₂₁F₃NO₄P
MW	511.44
InChIKey	QLUSYVUPGBLHRN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7
logP	7.0234
PSA	75.3
MR	131.802
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.81486
PM7_Total_Energy_ev	-6540.46115
PM7_Electronic_Energy_ev	-53286.32298
PM7_Dipole_Debye	6.31243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-2.219
PM7_COSMO_Area_square_ang	477.24
PM7_COSMO_Volue_cubic_ang	562.79
PM7_Electron_Affinity_ev	2.219
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-5.818
PM7_Electronigativity_ev	5.818
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	4.702573492636843
OPENEYE_Name	2-diethoxyphosphoryl-6-[4-(trifluoromethyl)phenyl]indeno[2,1-c]quinolin-7-one
SMILES	c1ccc2c(c1)-c3c4cc(ccc4nc(c3C2=O)c5ccc(cc5)C(F)(F)F)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1ccc2c(c1)c1c3ccccc3C(=O)c1c(n2)c1ccc(cc1)C(F)(F)F)OCC
InChI	1/C27H21F3NO4P/c1-3-34-36(33,35-4-2)18-13-14-22-21(15-18)23-19-7-5-6-8-20(19)26(32)24(23)25(31-22)16-9-11-17(12-10-16)27(28,29)30/h5-15H,3-4H2,1-2H3
InChI_3D	1S/C27H21F3NO4P/c1-3-34-36(33,35-4-2)18-13-14-22-21(15-18)23-19-7-5-6-8-20(19)26(32)24(23)25(31-22)16-9-11-17(12-10-16)27(28,29)30/h5-15H,3-4H2,1-2H3
AuxInfo	1/0/N:23,24,25,26,1,2,3,6,4,5,7,8,10,9,11,13,18,20,14,16,12,19,15,17,21,22,27,33,34,35,28,29,30,31,32,36/E:(1,2)(3,4)(9,10)(11,12)(28,29,30)(34,35)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;s11;s4d5;d3;d12s14;d6s14;s15;s7d8;s9s12;s10d11;s13d17;s16s17;;;s23;s24;s18;d19s21;d22;;s25;s26;s27;s27;s27;s20d30s31s32;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;-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;.0036,-1.0051,0;;-1.741,-.0093,0;-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;-1.737,-6.7947,0;-.8634,-1.5098,0;-.8777,.4983,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.1089,2.271,0;-.9137,5.2482,0;1.109,2.2634,0;-.9062,4.2482,0;-1.7377,-7.7947,0;-.8562,-2.5284,0;-3.4859,-4.0381,0;-1.8909,2.2407,0;.109,2.2558,0;-.8986,3.2482,0;-.7377,-7.7955,0;-2.7377,-7.7939,0;-1.7385,-8.7947,0;-.891,2.2482,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-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;.4375,-1.2535,0;.4317,.2523,0;-2.1757,.2377,0;2.1051,2.771,0;2.1127,1.771,0;2.6089,2.2748,0;-1.4137,5.2444,0;-.4138,5.252,0;-.9175,5.7481,0;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;
Duplicates	CHEMBL5199495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199495.sdf