CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186002_m1_s0_p7 (2527821)

Formula C₁₉H₂₃ClF₃N₂O

MW 387.86

InChIKey CKBFTKCXTFKGRT-KIMUKKJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

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 4.67

logP 4.1403

PSA 62.86

MR 99.6056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.78591

PM7_Total_Energy_ev -4969.958

PM7_Electronic_Energy_ev -37241.88428

PM7_Dipole_Debye 7.97445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.061

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 383.65

PM7_COSMO_Volue_cubic_ang 453.78

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 12.061

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -7.9925

PM7_Electronigativity_ev 7.9925

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 7.8505660870099545

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

SMILES c1ccc(cc1)CC(C)(C)[NH2+]C(c2cc(c(c(c2)Cl)N)C(F)(F)F)CO

Canonical_SMILES OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)[NH2+]C(Cc1ccccc1)(C)C

InChI 1/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/p+1/fC19H23ClF3N2O/h25H/q+1

InChI_3D 1S/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,15,16,8,9,10,12,17,11,19,18,26,23,24,25,20,21,22/E:(1,2)(4,5)(6,7)(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;;s8;;s9s16;s10;s13s14s15;s11;s17s19;s16;s18;s18;s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.2617,0;.8698,8.2643,0;0,2.0104,0;0,7.7604,0;-.8697,9.2617,0;.0001,9.7656,0;.8743,9.2694,0;-1,4.0104,0;1,4.0104,0;0,3.0104,0;-1,6.0104,0;0,6.0104,0;-2.3878,10.1323,0;0,4.0104,0;-.0043,10.7655,0;0,5.0104,0;-2,6.0104,0;-1.8903,10.9998,0;-2.8852,9.2648,0;-3.2552,10.6298,0;1.7396,9.7707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.011,0;1.3024,8.0136,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1,6.5104,0;-1,5.5104,0;.5,6.0104,0;.4276,11.0175,0;-.4384,11.0136,0;.5,5.0104,0;-2.25,6.4434,0;-.5,5.0104,0;

Duplicates CHEMBL5186002_m1_s0_p7;CHEMBL5222019_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.sdf

Formula	C₁₉H₂₃ClF₃N₂O
MW	387.86
InChIKey	CKBFTKCXTFKGRT-KIMUKKJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
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	4.67
logP	4.1403
PSA	62.86
MR	99.6056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.78591
PM7_Total_Energy_ev	-4969.958
PM7_Electronic_Energy_ev	-37241.88428
PM7_Dipole_Debye	7.97445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.061
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	383.65
PM7_COSMO_Volue_cubic_ang	453.78
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	12.061
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-7.9925
PM7_Electronigativity_ev	7.9925
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	7.8505660870099545
OPENEYE_Name	[(1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(1,1-dimethyl-2-phenyl-ethyl)ammonium
SMILES	c1ccc(cc1)CC(C)(C)[NH2+]C(c2cc(c(c(c2)Cl)N)C(F)(F)F)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)[NH2+]C(Cc1ccccc1)(C)C
InChI	1/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/p+1/fC19H23ClF3N2O/h25H/q+1
InChI_3D	1S/C19H22ClF3N2O/c1-18(2,10-12-6-4-3-5-7-12)25-16(11-26)13-8-14(19(21,22)23)17(24)15(20)9-13/h3-9,16,25-26H,10-11,24H2,1-2H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,15,16,8,9,10,12,17,11,19,18,26,23,24,25,20,21,22/E:(1,2)(4,5)(6,7)(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;;s8;;s9s16;s10;s13s14s15;s11;s17s19;s16;s18;s18;s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s20;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.2617,0;.8698,8.2643,0;0,2.0104,0;0,7.7604,0;-.8697,9.2617,0;.0001,9.7656,0;.8743,9.2694,0;-1,4.0104,0;1,4.0104,0;0,3.0104,0;-1,6.0104,0;0,6.0104,0;-2.3878,10.1323,0;0,4.0104,0;-.0043,10.7655,0;0,5.0104,0;-2,6.0104,0;-1.8903,10.9998,0;-2.8852,9.2648,0;-3.2552,10.6298,0;1.7396,9.7707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.011,0;1.3024,8.0136,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1,6.5104,0;-1,5.5104,0;.5,6.0104,0;.4276,11.0175,0;-.4384,11.0136,0;.5,5.0104,0;-2.25,6.4434,0;-.5,5.0104,0;
Duplicates	CHEMBL5186002_m1_s0_p7;CHEMBL5222019_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186002_m1_s0_p7.sdf