CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192534 (2534928)

Formula C₂₅H₂₂ClF₃N₂O₃

MW 490.91

InChIKey MJDIEXPYSWSNKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 6.2845

PSA 62.66

MR 126.202

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.99969

PM7_Total_Energy_ev -6290.08575

PM7_Electronic_Energy_ev -52639.7785

PM7_Dipole_Debye 6.14862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 442.34

PM7_COSMO_Volue_cubic_ang 560.26

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.432520177165354

OPENEYE_Name (4-chloro-3-hydroxy-phenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone

SMILES c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)c4ccc(c(c4)O)Cl

Canonical_SMILES O=C(c1ccc(c(c1)O)Cl)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F

InChI 1/C25H22ClF3N2O3/c26-21-6-4-18(14-22(21)32)24(33)31-10-8-16(9-11-31)12-17-2-1-3-20(13-17)34-23-7-5-19(15-30-23)25(27,28)29/h1-7,13-16,32H,8-12H2

InChI_3D 1S/C25H22ClF3N2O3/c26-21-6-4-18(14-22(21)32)24(33)31-10-8-16(9-11-31)12-17-2-1-3-20(13-17)34-23-7-5-19(15-30-23)25(27,28)29/h1-7,13-16,32H,8-12H2

AuxInfo 1/0/N:1,3,5,2,4,6,7,19,20,21,22,24,9,8,10,23,12,11,13,14,16,15,17,18,25,34,31,32,33,26,27,29,28,30/E:(8,9)(10,11)(27,28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;s2d8;s3d9;s4d10;d5s9;s8;s6d15;s7;s11;;;s19;s20;s19s20;s12s23;s13;s10d17;s18s21s22;d18;s15;s14s17;s25;s25;s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;/rC:-.8749,4.5156,0;-5.2556,10.9894,0;-1.7439,5.0105,0;;-.8719,3.5104,0;-4.6114,11.761,0;-.8675,.4975,0;-3.9238,9.8775,0;-2.6069,3.5053,0;.8675,1.5027,0;-4.9086,10.0516,0;-2.6099,4.5105,0;.8675,.4975,0;-1.7379,3.0001,0;-3.2796,10.6491,0;-3.6201,11.5948,0;-.8675,1.5027,0;-6.0301,8.7082,0;-5.9793,6.0503,0;-4.3504,6.6477,0;-6.3254,6.994,0;-4.6965,7.5914,0;-4.9935,5.8819,0;-3.4767,5.0092,0;1.7328,-.0038,0;0,2.0104,0;-5.6858,7.7694,0;-7.0154,8.8794,0;-2.2948,10.475,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.9792,12.3624,0;-.443,4.7675,0;-5.7484,11.0743,0;-1.7454,5.5105,0;0,-.5,0;-.4375,3.263,0;-4.785,12.23,0;-1.3001,.2469,0;-3.7523,9.4078,0;-3.04,3.2553,0;1.3012,1.7514,0;-5.9771,5.5503,0;-6.4714,5.9617,0;-3.9178,6.8983,0;-4.0288,6.2648,0;-6.7573,6.7421,0;-6.6493,7.3749,0;-4.6958,8.0914,0;-4.2042,7.6785,0;-5.1629,5.4115,0;-3.726,4.5758,0;-3.2273,5.4426,0;-1.9733,10.8578,0;

Duplicates CHEMBL5192534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.sdf

Formula	C₂₅H₂₂ClF₃N₂O₃
MW	490.91
InChIKey	MJDIEXPYSWSNKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	6.2845
PSA	62.66
MR	126.202
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.99969
PM7_Total_Energy_ev	-6290.08575
PM7_Electronic_Energy_ev	-52639.7785
PM7_Dipole_Debye	6.14862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	442.34
PM7_COSMO_Volue_cubic_ang	560.26
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.432520177165354
OPENEYE_Name	(4-chloro-3-hydroxy-phenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone
SMILES	c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)c4ccc(c(c4)O)Cl
Canonical_SMILES	O=C(c1ccc(c(c1)O)Cl)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F
InChI	1/C25H22ClF3N2O3/c26-21-6-4-18(14-22(21)32)24(33)31-10-8-16(9-11-31)12-17-2-1-3-20(13-17)34-23-7-5-19(15-30-23)25(27,28)29/h1-7,13-16,32H,8-12H2
InChI_3D	1S/C25H22ClF3N2O3/c26-21-6-4-18(14-22(21)32)24(33)31-10-8-16(9-11-31)12-17-2-1-3-20(13-17)34-23-7-5-19(15-30-23)25(27,28)29/h1-7,13-16,32H,8-12H2
AuxInfo	1/0/N:1,3,5,2,4,6,7,19,20,21,22,24,9,8,10,23,12,11,13,14,16,15,17,18,25,34,31,32,33,26,27,29,28,30/E:(8,9)(10,11)(27,28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;s2d8;s3d9;s4d10;d5s9;s8;s6d15;s7;s11;;;s19;s20;s19s20;s12s23;s13;s10d17;s18s21s22;d18;s15;s14s17;s25;s25;s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;/rC:-.8749,4.5156,0;-5.2556,10.9894,0;-1.7439,5.0105,0;;-.8719,3.5104,0;-4.6114,11.761,0;-.8675,.4975,0;-3.9238,9.8775,0;-2.6069,3.5053,0;.8675,1.5027,0;-4.9086,10.0516,0;-2.6099,4.5105,0;.8675,.4975,0;-1.7379,3.0001,0;-3.2796,10.6491,0;-3.6201,11.5948,0;-.8675,1.5027,0;-6.0301,8.7082,0;-5.9793,6.0503,0;-4.3504,6.6477,0;-6.3254,6.994,0;-4.6965,7.5914,0;-4.9935,5.8819,0;-3.4767,5.0092,0;1.7328,-.0038,0;0,2.0104,0;-5.6858,7.7694,0;-7.0154,8.8794,0;-2.2948,10.475,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.9792,12.3624,0;-.443,4.7675,0;-5.7484,11.0743,0;-1.7454,5.5105,0;0,-.5,0;-.4375,3.263,0;-4.785,12.23,0;-1.3001,.2469,0;-3.7523,9.4078,0;-3.04,3.2553,0;1.3012,1.7514,0;-5.9771,5.5503,0;-6.4714,5.9617,0;-3.9178,6.8983,0;-4.0288,6.2648,0;-6.7573,6.7421,0;-6.6493,7.3749,0;-4.6958,8.0914,0;-4.2042,7.6785,0;-5.1629,5.4115,0;-3.726,4.5758,0;-3.2273,5.4426,0;-1.9733,10.8578,0;
Duplicates	CHEMBL5192534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192534.sdf