CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196057_m1_s0_p7 (2538817)

Formula C₂₂H₂₇ClF₃N₂O

MW 427.92

InChIKey RRLAWJDGIHJUME-SVEHOIQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.4112

PSA 62.86

MR 112.352

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.71472

PM7_Total_Energy_ev -5392.90941

PM7_Electronic_Energy_ev -43045.04245

PM7_Dipole_Debye 10.34052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 428.95

PM7_COSMO_Volue_cubic_ang 503.74

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -7.8355

PM7_Electronigativity_ev 7.8355

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 7.826011504142766

OPENEYE_Name [(1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(5,6-diethylindan-2-yl)ammonium

SMILES c1c2c(cc(c1CC)CC)CC(C2)[NH2+]C(c3cc(c(c(c3)Cl)N)C(F)(F)F)CO

Canonical_SMILES CCc1cc2CC(Cc2cc1CC)[NH2+][C@@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)CO

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/p+1/fC22H27ClF3N2O/h28H/q+1

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/p+1/t20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:.868,.5079,0;.868,-1.5037,0;7.4788,.2428,0;6.1912,-.9202,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;6.5004,.0363,0;8.1513,-.4973,0;7.8421,-1.4538,0;6.8605,-1.6701,0;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;6.0724,2.0059,0;5.3293,1.3367,0;9.8619,-.1284,0;8.5146,-2.194,0;4.5862,.6675,0;6.8155,2.6751,0;10.0728,-1.1059,0;9.6511,.8491,0;10.8395,.0824,0;6.553,-2.6216,0;.868,1.0079,0;.8677,-2.0037,0;7.6326,.7186,0;5.702,-1.0235,0;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;6.407,1.6343,0;5.7378,2.3774,0;4.9947,1.7082,0;8.3622,-2.6702,0;9.0032,-2.0878,0;4.9208,.2959,0;7.291,2.5206,0;4.2516,1.039,0;

Duplicates CHEMBL5196057_m1_s0_p7;CHEMBL5222234_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.sdf

Formula	C₂₂H₂₇ClF₃N₂O
MW	427.92
InChIKey	RRLAWJDGIHJUME-SVEHOIQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.4112
PSA	62.86
MR	112.352
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.71472
PM7_Total_Energy_ev	-5392.90941
PM7_Electronic_Energy_ev	-43045.04245
PM7_Dipole_Debye	10.34052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	428.95
PM7_COSMO_Volue_cubic_ang	503.74
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-7.8355
PM7_Electronigativity_ev	7.8355
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	7.826011504142766
OPENEYE_Name	[(1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(5,6-diethylindan-2-yl)ammonium
SMILES	c1c2c(cc(c1CC)CC)CC(C2)[NH2+]C(c3cc(c(c(c3)Cl)N)C(F)(F)F)CO
Canonical_SMILES	CCc1cc2CC(Cc2cc1CC)[NH2+][C@@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)CO
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/p+1/fC22H27ClF3N2O/h28H/q+1
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/p+1/t20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:.868,.5079,0;.868,-1.5037,0;7.4788,.2428,0;6.1912,-.9202,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;6.5004,.0363,0;8.1513,-.4973,0;7.8421,-1.4538,0;6.8605,-1.6701,0;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;6.0724,2.0059,0;5.3293,1.3367,0;9.8619,-.1284,0;8.5146,-2.194,0;4.5862,.6675,0;6.8155,2.6751,0;10.0728,-1.1059,0;9.6511,.8491,0;10.8395,.0824,0;6.553,-2.6216,0;.868,1.0079,0;.8677,-2.0037,0;7.6326,.7186,0;5.702,-1.0235,0;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;6.407,1.6343,0;5.7378,2.3774,0;4.9947,1.7082,0;8.3622,-2.6702,0;9.0032,-2.0878,0;4.9208,.2959,0;7.291,2.5206,0;4.2516,1.039,0;
Duplicates	CHEMBL5196057_m1_s0_p7;CHEMBL5222234_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196057_m1_s0_p7.sdf