CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189514_s0 (2531601)

Formula C₂₅H₁₆F₃NO₂

MW 419.41

InChIKey OZCCXJAFTYMVFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 6.3763

PSA 42.35

MR 111.401

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.88986

PM7_Total_Energy_ev -5459.65605

PM7_Electronic_Energy_ev -43287.2504

PM7_Dipole_Debye 1.64276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 389.68

PM7_COSMO_Volue_cubic_ang 463.13

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.1506773843930636

OPENEYE_Name (5~{S})-4-phenyl-2-[2-(trifluoromethoxy)phenyl]-5~{H}-indeno[1,2-b]pyridin-5-ol

SMILES c1ccc(cc1)c2cc(nc-3c2C(c4c3cccc4)O)c5ccccc5OC(F)(F)F

Canonical_SMILES O[C@@H]1c2c(cc(nc2c2c1cccc2)c1ccccc1OC(F)(F)F)c1ccccc1

InChI 1/C25H16F3NO2/c26-25(27,28)31-21-13-7-6-12-18(21)20-14-19(15-8-2-1-3-9-15)22-23(29-20)16-10-4-5-11-17(16)24(22)30/h1-14,24,30H

InChI_3D 1S/C25H16F3NO2/c26-25(27,28)31-21-13-7-6-12-18(21)20-14-19(15-8-2-1-3-9-15)22-23(29-20)16-10-4-5-11-17(16)24(22)30/h1-14,24,30H/t24-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,22,21,20,23,24,25,29,30,31,26,27,28/E:(2,3)(8,9)(26,27,28)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;;d22s23;s24;s21s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s27;/rC:-5.1775,3.6368,0;-4.2,3.4257,0;-5.8533,2.8997,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-3.8952,2.4678,0;-5.5486,1.9418,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.568,1.721,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.8053,.4217,0;-3.6518,-1.1492,0;-1.8083,1.8915,0;-6.8278,.2111,0;-8.016,-.5558,0;-7.5947,1.3993,0;-8.7829,.6323,0;-5.3291,4.1133,0;-3.8637,3.7957,0;-6.3416,3.0074,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.4065,2.3623,0;-5.8865,1.5733,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;-2.8121,1.5187,0;-1.9631,2.3669,0;

Duplicates CHEMBL5189514_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.sdf

Formula	C₂₅H₁₆F₃NO₂
MW	419.41
InChIKey	OZCCXJAFTYMVFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	6.3763
PSA	42.35
MR	111.401
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.88986
PM7_Total_Energy_ev	-5459.65605
PM7_Electronic_Energy_ev	-43287.2504
PM7_Dipole_Debye	1.64276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	389.68
PM7_COSMO_Volue_cubic_ang	463.13
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.1506773843930636
OPENEYE_Name	(5~{S})-4-phenyl-2-[2-(trifluoromethoxy)phenyl]-5~{H}-indeno[1,2-b]pyridin-5-ol
SMILES	c1ccc(cc1)c2cc(nc-3c2C(c4c3cccc4)O)c5ccccc5OC(F)(F)F
Canonical_SMILES	O[C@@H]1c2c(cc(nc2c2c1cccc2)c1ccccc1OC(F)(F)F)c1ccccc1
InChI	1/C25H16F3NO2/c26-25(27,28)31-21-13-7-6-12-18(21)20-14-19(15-8-2-1-3-9-15)22-23(29-20)16-10-4-5-11-17(16)24(22)30/h1-14,24,30H
InChI_3D	1S/C25H16F3NO2/c26-25(27,28)31-21-13-7-6-12-18(21)20-14-19(15-8-2-1-3-9-15)22-23(29-20)16-10-4-5-11-17(16)24(22)30/h1-14,24,30H/t24-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,12,11,13,14,15,16,19,17,18,22,21,20,23,24,25,29,30,31,26,27,28/E:(2,3)(8,9)(26,27,28)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d8s9;d10;d11;d14s15;d12s16;s18;d13s17;s14s17;s16d20;s19s20;;d22s23;s24;s21s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s27;/rC:-5.1775,3.6368,0;-4.2,3.4257,0;-5.8533,2.8997,0;-.3205,-.9605,0;-5.6756,-3.3684,0;;-6.6538,-3.1606,0;-3.8952,2.4678,0;-5.5486,1.9418,0;-1.3124,-1.1604,0;-5.0023,-2.6291,0;-.6715,.7607,0;-6.9618,-2.2038,0;-4.9434,.0258,0;-4.568,1.721,0;-1.9803,-.4068,0;-5.3103,-1.6722,0;-4.2648,.7681,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2916,-1.4547,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-7.8053,.4217,0;-3.6518,-1.1492,0;-1.8083,1.8915,0;-6.8278,.2111,0;-8.016,-.5558,0;-7.5947,1.3993,0;-8.7829,.6323,0;-5.3291,4.1133,0;-3.8637,3.7957,0;-6.3416,3.0074,0;.0106,-1.3351,0;-5.5224,-3.8444,0;.49,.0996,0;-6.9889,-3.5318,0;-3.4065,2.3623,0;-5.8865,1.5733,0;-1.4713,-1.6345,0;-4.5137,-2.7351,0;-.5139,1.2352,0;-7.4509,-2.0999,0;-5.4318,.1328,0;-2.8121,1.5187,0;-1.9631,2.3669,0;
Duplicates	CHEMBL5189514_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189514_s0.sdf