CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196057_m1_s0_p0 (2538816)

Formula C₂₂H₂₆ClF₃N₂O

MW 426.91

InChIKey RRLAWJDGIHJUME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.8283

PSA 58.28

MR 111.094

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.3374

PM7_Total_Energy_ev -5385.86726

PM7_Electronic_Energy_ev -42487.26262

PM7_Dipole_Debye 2.85838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 429.96

PM7_COSMO_Volue_cubic_ang 499.15

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.799381610795111

OPENEYE_Name (2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diethylindan-2-yl)amino]ethanol

SMILES c1c2c(cc(c1CC)CC)CC(C2)NC(c3cc(c(c(c3)Cl)N)C(F)(F)F)CO

Canonical_SMILES OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)NC1Cc2c(C1)cc(c(c2)CC)CC

InChI 1/C22H26ClF3N2O/c1-3-12-5-14-7-17(8-15(14)6-13(12)4-2)28-20(11-29)16-9-18(22(24,25)26)21(27)19(23)10-16/h5-6,9-10,17,20,28-29H,3-4,7-8,11,27H2,1-2H3

InChI_3D 1S/C22H26ClF3N2O/c1-3-12-5-14-7-17(8-15(14)6-13(12)4-2)28-20(11-29)16-9-18(22(24,25)26)21(27)19(23)10-16/h5-6,9-10,17,20,28-29H,3-4,7-8,11,27H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,1,2,13,14,3,4,20,7,8,5,6,9,15,10,12,21,11,22,29,26,27,28,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(24,25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3s4;s3;d10;d4s11;s5;s6;s13s14;;;s7s16;s8s17;;s9s20;s10;s11;s15s21;s20;s22;s22;s22;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/rC:.868,.5079,0;.868,-1.5037,0;7.4111,-1.16,0;7.9496,.4895,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;7.2017,-.1821,0;8.3609,-1.473,0;9.1088,-.8015,0;8.907,.1832,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.735,.995,0;-1.7306,-2.0082,0;-.8675,.4975,0;-.8653,-1.507,0;5.8462,1.3096,0;5.5373,.3585,0;8.7199,-3.1858,0;10.0585,-1.1146,0;4.5862,.6675,0;6.1552,2.2607,0;9.6986,-2.9807,0;7.7411,-3.391,0;8.925,-4.1646,0;9.651,.8513,0;.868,1.0079,0;.8677,-2.0037,0;7.0391,-1.494,0;7.8449,.9784,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-1.9813,-1.5756,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;5.3707,1.4641,0;6.3218,1.1552,0;5.3828,-.117,0;10.4315,-.7816,0;10.1603,-1.6041,0;4.4822,1.1565,0;5.8206,2.6323,0;

Duplicates CHEMBL5196057_m1_s0_p0;CHEMBL5222234_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.sdf

Formula	C₂₂H₂₆ClF₃N₂O
MW	426.91
InChIKey	RRLAWJDGIHJUME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.8283
PSA	58.28
MR	111.094
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.3374
PM7_Total_Energy_ev	-5385.86726
PM7_Electronic_Energy_ev	-42487.26262
PM7_Dipole_Debye	2.85838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	429.96
PM7_COSMO_Volue_cubic_ang	499.15
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.799381610795111
OPENEYE_Name	(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diethylindan-2-yl)amino]ethanol
SMILES	c1c2c(cc(c1CC)CC)CC(C2)NC(c3cc(c(c(c3)Cl)N)C(F)(F)F)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)NC1Cc2c(C1)cc(c(c2)CC)CC
InChI	1/C22H26ClF3N2O/c1-3-12-5-14-7-17(8-15(14)6-13(12)4-2)28-20(11-29)16-9-18(22(24,25)26)21(27)19(23)10-16/h5-6,9-10,17,20,28-29H,3-4,7-8,11,27H2,1-2H3
InChI_3D	1S/C22H26ClF3N2O/c1-3-12-5-14-7-17(8-15(14)6-13(12)4-2)28-20(11-29)16-9-18(22(24,25)26)21(27)19(23)10-16/h5-6,9-10,17,20,28-29H,3-4,7-8,11,27H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,1,2,13,14,3,4,20,7,8,5,6,9,15,10,12,21,11,22,29,26,27,28,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(24,25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3s4;s3;d10;d4s11;s5;s6;s13s14;;;s7s16;s8s17;;s9s20;s10;s11;s15s21;s20;s22;s22;s22;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/rC:.868,.5079,0;.868,-1.5037,0;7.4111,-1.16,0;7.9496,.4895,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;7.2017,-.1821,0;8.3609,-1.473,0;9.1088,-.8015,0;8.907,.1832,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.735,.995,0;-1.7306,-2.0082,0;-.8675,.4975,0;-.8653,-1.507,0;5.8462,1.3096,0;5.5373,.3585,0;8.7199,-3.1858,0;10.0585,-1.1146,0;4.5862,.6675,0;6.1552,2.2607,0;9.6986,-2.9807,0;7.7411,-3.391,0;8.925,-4.1646,0;9.651,.8513,0;.868,1.0079,0;.8677,-2.0037,0;7.0391,-1.494,0;7.8449,.9784,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-1.9813,-1.5756,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;5.3707,1.4641,0;6.3218,1.1552,0;5.3828,-.117,0;10.4315,-.7816,0;10.1603,-1.6041,0;4.4822,1.1565,0;5.8206,2.6323,0;
Duplicates	CHEMBL5196057_m1_s0_p0;CHEMBL5222234_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p0.sdf