CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109223_p0_t1 (9902)

Formula C₁₇H₁₇ClF₃N₂O₄

MW 405.78

InChIKey QPXOQLOCVZOIRU-QJVSBLFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.0189

PSA 83.63

MR 97.7345

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.02319

PM7_Total_Energy_ev -5524.60754

PM7_Electronic_Energy_ev -39592.5649

PM7_Dipole_Debye 12.26064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.746

PM7_LUMO_Energy_ev -4.844

PM7_COSMO_Area_square_ang 367.37

PM7_COSMO_Volue_cubic_ang 430.33

PM7_Electron_Affinity_ev 4.844

PM7_Ionization_Energy_ev 12.746

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -8.795

PM7_Electronigativity_ev 8.795

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 9.78891736269299

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-nitro-2-furyl)methyl]piperidin-1-ium-4-ol

SMILES c1cc(c(cc1C2(CC[NH+](CC2)Cc3ccc(o3)N(=O)=O)O)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(o1)N(=O)=O

InChI 1/C17H16ClF3N2O4/c18-14-3-1-11(9-13(14)17(19,20)21)16(24)5-7-22(8-6-16)10-12-2-4-15(27-12)23(25)26/h1-4,9,24H,5-8,10H2/p+1/fC17H17ClF3N2O4/h22H/q+1

InChI_3D 1S/C17H16ClF3N2O4/c18-14-3-1-11(9-13(14)17(19,20)21)16(24)5-7-22(8-6-16)10-12-2-4-15(27-12)23(25)26/h1-4,9,24H,5-8,10H2/p+1

AuxInfo 1/1/N:1,3,2,4,11,12,13,14,5,16,6,9,7,8,10,15,17,27,24,25,26,19,18,23,20,21,22/E:(5,6)(7,8)(19,20,21)(25,26)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCNN+OOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3;d4;;;s11;s12;s6s11s12;s9;s7;s10;s13s14s16;d18;d18;s9s10;s15;s17;s17;s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;-1.5289,5.0835,0;-2.379,5.6129,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-1.7718,4.1135,0;-3.1468,4.9698,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;-4.1171,5.2115,0;0,2.0104,0;-4.8117,4.4921,0;-4.3929,6.1728,0;-2.7694,4.0388,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;-1.0653,5.2709,0;-2.4141,6.1117,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109223_p0_t1;CHEMBL109223_p7_t0;CHEMBL109223_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.sdf

Formula	C₁₇H₁₇ClF₃N₂O₄
MW	405.78
InChIKey	QPXOQLOCVZOIRU-QJVSBLFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.0189
PSA	83.63
MR	97.7345
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.02319
PM7_Total_Energy_ev	-5524.60754
PM7_Electronic_Energy_ev	-39592.5649
PM7_Dipole_Debye	12.26064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.746
PM7_LUMO_Energy_ev	-4.844
PM7_COSMO_Area_square_ang	367.37
PM7_COSMO_Volue_cubic_ang	430.33
PM7_Electron_Affinity_ev	4.844
PM7_Ionization_Energy_ev	12.746
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-8.795
PM7_Electronigativity_ev	8.795
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	9.78891736269299
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-nitro-2-furyl)methyl]piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)Cc3ccc(o3)N(=O)=O)O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(o1)N(=O)=O
InChI	1/C17H16ClF3N2O4/c18-14-3-1-11(9-13(14)17(19,20)21)16(24)5-7-22(8-6-16)10-12-2-4-15(27-12)23(25)26/h1-4,9,24H,5-8,10H2/p+1/fC17H17ClF3N2O4/h22H/q+1
InChI_3D	1S/C17H16ClF3N2O4/c18-14-3-1-11(9-13(14)17(19,20)21)16(24)5-7-22(8-6-16)10-12-2-4-15(27-12)23(25)26/h1-4,9,24H,5-8,10H2/p+1
AuxInfo	1/1/N:1,3,2,4,11,12,13,14,5,16,6,9,7,8,10,15,17,27,24,25,26,19,18,23,20,21,22/E:(5,6)(7,8)(19,20,21)(25,26)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCNN+OOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3;d4;;;s11;s12;s6s11s12;s9;s7;s10;s13s14s16;d18;d18;s9s10;s15;s17;s17;s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;-1.5289,5.0835,0;-2.379,5.6129,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-1.7718,4.1135,0;-3.1468,4.9698,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;-4.1171,5.2115,0;0,2.0104,0;-4.8117,4.4921,0;-4.3929,6.1728,0;-2.7694,4.0388,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;-1.0653,5.2709,0;-2.4141,6.1117,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109223_p0_t1;CHEMBL109223_p7_t0;CHEMBL109223_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t1.sdf