CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187490_s0_p0 (2529412)

Formula C₂₀H₁₉F₃N₂O₂

MW 376.38

InChIKey LPCYNPZLUHQJMW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.1685

PSA 52.57

MR 101.862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.45854

PM7_Total_Energy_ev -5073.28959

PM7_Electronic_Energy_ev -38984.79573

PM7_Dipole_Debye 4.37023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 348.73

PM7_COSMO_Volue_cubic_ang 420.84

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.017786243418636

OPENEYE_Name (3~{S})-3-(4-hydroxyphenyl)-3-(1-piperidyl)-7-(trifluoromethyl)indolin-2-one

SMILES c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)N4CCCCC4

Canonical_SMILES Oc1ccc(cc1)[C@@]1(N2CCCCC2)C(=O)Nc2c1cccc2C(F)(F)F

InChI 1/C20H19F3N2O2/c21-20(22,23)16-6-4-5-15-17(16)24-18(27)19(15,25-11-2-1-3-12-25)13-7-9-14(26)10-8-13/h4-10,26H,1-3,11-12H2,(H,24,27)/f/h24H

InChI_3D 1S/C20H19F3N2O2/c21-20(22,23)16-6-4-5-15-17(16)24-18(27)19(15,25-11-2-1-3-12-25)13-7-9-14(26)10-8-13/h4-10,26H,1-3,11-12H2,(H,24,27)/t19-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,5,3,4,6,7,17,18,8,12,9,10,11,13,19,20,25,26,27,21,22,24,23/E:(2,3)(7,8)(9,10)(11,12)(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;s14;s14;s15;s16;s8s9s13;s10;s11s13;s17s18s19;d13;s12;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:;.868,-.4978,0;2.572,-2.7185,0;.9871,-2.0127,0;0,1.0058,0;2.1631,-3.6368,0;.5781,-2.931,0;1.9819,-1.9112,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;1.1641,-3.7477,0;3.2858,.5023,0;5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;4.2152,-2.1927,0;5.0828,-.6902,0;2.6938,-.3125,0;.868,2.5138,0;2.6938,1.3169,0;4.2093,-1.1876,0;4.2858,.5024,0;.7573,-4.6612,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.4327,-.2506,0;.8677,-.9978,0;3.0692,-2.6656,0;.6938,-1.6078,0;-.4337,1.2545,0;2.4582,-4.0405,0;.0807,-2.9818,0;6.4428,-2.1065,0;6.1218,-2.6625,0;5.4078,-3.0777,0;4.7647,-3.0786,0;6.1248,-.7231,0;6.4455,-1.2806,0;4.0451,-2.6629,0;3.7225,-2.1078,0;4.7629,-.3059,0;5.4049,-.3078,0;2.8483,1.7924,0;1.0512,-5.0658,0;

Duplicates CHEMBL5187490_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.sdf

Formula	C₂₀H₁₉F₃N₂O₂
MW	376.38
InChIKey	LPCYNPZLUHQJMW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.1685
PSA	52.57
MR	101.862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.45854
PM7_Total_Energy_ev	-5073.28959
PM7_Electronic_Energy_ev	-38984.79573
PM7_Dipole_Debye	4.37023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	348.73
PM7_COSMO_Volue_cubic_ang	420.84
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.017786243418636
OPENEYE_Name	(3~{S})-3-(4-hydroxyphenyl)-3-(1-piperidyl)-7-(trifluoromethyl)indolin-2-one
SMILES	c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)N4CCCCC4
Canonical_SMILES	Oc1ccc(cc1)[C@@]1(N2CCCCC2)C(=O)Nc2c1cccc2C(F)(F)F
InChI	1/C20H19F3N2O2/c21-20(22,23)16-6-4-5-15-17(16)24-18(27)19(15,25-11-2-1-3-12-25)13-7-9-14(26)10-8-13/h4-10,26H,1-3,11-12H2,(H,24,27)/f/h24H
InChI_3D	1S/C20H19F3N2O2/c21-20(22,23)16-6-4-5-15-17(16)24-18(27)19(15,25-11-2-1-3-12-25)13-7-9-14(26)10-8-13/h4-10,26H,1-3,11-12H2,(H,24,27)/t19-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,5,3,4,6,7,17,18,8,12,9,10,11,13,19,20,25,26,27,21,22,24,23/E:(2,3)(7,8)(9,10)(11,12)(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;s14;s14;s15;s16;s8s9s13;s10;s11s13;s17s18s19;d13;s12;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:;.868,-.4978,0;2.572,-2.7185,0;.9871,-2.0127,0;0,1.0058,0;2.1631,-3.6368,0;.5781,-2.931,0;1.9819,-1.9112,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;1.1641,-3.7477,0;3.2858,.5023,0;5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;4.2152,-2.1927,0;5.0828,-.6902,0;2.6938,-.3125,0;.868,2.5138,0;2.6938,1.3169,0;4.2093,-1.1876,0;4.2858,.5024,0;.7573,-4.6612,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.4327,-.2506,0;.8677,-.9978,0;3.0692,-2.6656,0;.6938,-1.6078,0;-.4337,1.2545,0;2.4582,-4.0405,0;.0807,-2.9818,0;6.4428,-2.1065,0;6.1218,-2.6625,0;5.4078,-3.0777,0;4.7647,-3.0786,0;6.1248,-.7231,0;6.4455,-1.2806,0;4.0451,-2.6629,0;3.7225,-2.1078,0;4.7629,-.3059,0;5.4049,-.3078,0;2.8483,1.7924,0;1.0512,-5.0658,0;
Duplicates	CHEMBL5187490_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p0.sdf