CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109223_p0_t0 (9901)

Formula C₁₇H₁₆ClF₃N₂O₄

MW 404.78

InChIKey QPXOQLOCVZOIRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 4.6961

PSA 86.27

MR 95.1913

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.86936

PM7_Total_Energy_ev -5518.05094

PM7_Electronic_Energy_ev -37962.2453

PM7_Dipole_Debye 7.51382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 374.22

PM7_COSMO_Volue_cubic_ang 425.89

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.5898917874396137

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

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

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)C1(O)CCN(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

InChI_3D 1S/C17H17ClF3N2O4/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,(H,25,26)

AuxInfo 1/0/N:1,3,2,4,11,12,13,14,5,16,6,9,7,8,10,15,17,27,24,25,26,18,19,23,20,21,22/E:(5,6)(7,8)(19,20,21)(25,26)/CRV:23.5/rA:43nCCCCCCCCCCCCCCCCCNN+O-OOOFFFClHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3;d4;;;s11;s12;s6s11s12;s9;s7;s13s14s16;s10;s19;d19;s9s10;s15;s17;s17;s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.8107,4.5957,0;.5017,5.5483,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;0,4.0104,0;-.4999,5.5511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.0862,6.3612,0;-2.0809,6.2585,0;-.6778,7.274,0;-.8111,4.596,0;-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;1.286,4.4404,0;.7962,5.9523,0;.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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109223_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.sdf

Formula	C₁₇H₁₆ClF₃N₂O₄
MW	404.78
InChIKey	QPXOQLOCVZOIRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	4.6961
PSA	86.27
MR	95.1913
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.86936
PM7_Total_Energy_ev	-5518.05094
PM7_Electronic_Energy_ev	-37962.2453
PM7_Dipole_Debye	7.51382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	374.22
PM7_COSMO_Volue_cubic_ang	425.89
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.5898917874396137
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-nitro-2-furyl)methyl]piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)Cc3ccc(o3)[N+](=O)[O-])O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)C1(O)CCN(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
InChI_3D	1S/C17H17ClF3N2O4/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,(H,25,26)
AuxInfo	1/0/N:1,3,2,4,11,12,13,14,5,16,6,9,7,8,10,15,17,27,24,25,26,18,19,23,20,21,22/E:(5,6)(7,8)(19,20,21)(25,26)/CRV:23.5/rA:43nCCCCCCCCCCCCCCCCCNN+O-OOOFFFClHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3;d4;;;s11;s12;s6s11s12;s9;s7;s13s14s16;s10;s19;d19;s9s10;s15;s17;s17;s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.8107,4.5957,0;.5017,5.5483,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;0,4.0104,0;-.4999,5.5511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.0862,6.3612,0;-2.0809,6.2585,0;-.6778,7.274,0;-.8111,4.596,0;-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;1.286,4.4404,0;.7962,5.9523,0;.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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109223_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109223_p0_t0.sdf