CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187490_s0_p7 (2529413)

Formula C₂₀H₂₀F₃N₂O₂

MW 377.39

InChIKey LPCYNPZLUHQJMW-DZYLMNRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.3827

PSA 53.77

MR 102.824

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.66577

PM7_Total_Energy_ev -5080.45847

PM7_Electronic_Energy_ev -39430.83141

PM7_Dipole_Debye 10.97515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.468

PM7_LUMO_Energy_ev -4.413

PM7_COSMO_Area_square_ang 350.2

PM7_COSMO_Volue_cubic_ang 423.28

PM7_Electron_Affinity_ev 4.413

PM7_Ionization_Energy_ev 12.468

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -8.4405

PM7_Electronigativity_ev 8.4405

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 8.844449441340782

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

SMILES c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)[NH+]4CCCCC4

Canonical_SMILES Oc1ccc(cc1)[C@@]1([NH+]2CCCCC2)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)/p+1/fC20H20F3N2O2/h24-25H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;4.2093,-1.1876,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;5.9503,-2.1928,0;3.2858,.5023,0;.1732,-2.7888,0;.2421,-1.7911,0;.9995,-3.3521,0;1.1464,-1.3523,0;1.9038,-2.9133,0;2.6938,-.3125,0;.868,2.5138,0;2.6938,1.3169,0;1.9819,-1.9112,0;4.2858,.5024,0;6.8163,-2.6928,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.4327,-.2506,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;-.0315,-3.245,0;-.3118,-2.6673,0;-.2552,-1.8434,0;.1048,-1.3104,0;1.2922,-3.7575,0;.6507,-3.7104,0;.8526,-.9478,0;1.4931,-.992,0;2.4014,-2.864,0;2.0397,-3.3944,0;2.8483,1.7924,0;7.2494,-2.4429,0;2.4666,-2.0341,0;

Duplicates CHEMBL5187490_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.sdf

Formula	C₂₀H₂₀F₃N₂O₂
MW	377.39
InChIKey	LPCYNPZLUHQJMW-DZYLMNRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.3827
PSA	53.77
MR	102.824
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.66577
PM7_Total_Energy_ev	-5080.45847
PM7_Electronic_Energy_ev	-39430.83141
PM7_Dipole_Debye	10.97515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.468
PM7_LUMO_Energy_ev	-4.413
PM7_COSMO_Area_square_ang	350.2
PM7_COSMO_Volue_cubic_ang	423.28
PM7_Electron_Affinity_ev	4.413
PM7_Ionization_Energy_ev	12.468
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-8.4405
PM7_Electronigativity_ev	8.4405
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	8.844449441340782
OPENEYE_Name	(3~{S})-3-(4-hydroxyphenyl)-3-piperidin-1-ium-1-yl-7-(trifluoromethyl)indolin-2-one
SMILES	c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)[NH+]4CCCCC4
Canonical_SMILES	Oc1ccc(cc1)[C@@]1([NH+]2CCCCC2)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)/p+1/fC20H20F3N2O2/h24-25H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;4.2093,-1.1876,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;5.9503,-2.1928,0;3.2858,.5023,0;.1732,-2.7888,0;.2421,-1.7911,0;.9995,-3.3521,0;1.1464,-1.3523,0;1.9038,-2.9133,0;2.6938,-.3125,0;.868,2.5138,0;2.6938,1.3169,0;1.9819,-1.9112,0;4.2858,.5024,0;6.8163,-2.6928,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.4327,-.2506,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;-.0315,-3.245,0;-.3118,-2.6673,0;-.2552,-1.8434,0;.1048,-1.3104,0;1.2922,-3.7575,0;.6507,-3.7104,0;.8526,-.9478,0;1.4931,-.992,0;2.4014,-2.864,0;2.0397,-3.3944,0;2.8483,1.7924,0;7.2494,-2.4429,0;2.4666,-2.0341,0;
Duplicates	CHEMBL5187490_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187490_s0_p7.sdf