CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193499_s0_p7 (2536001)

Formula C₁₄H₁₄F₆N₅O

MW 382.3

InChIKey HWSGKAPIQRTYJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 2.286

PSA 61.91

MR 92.689

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.80826

PM7_Total_Energy_ev -5887.2804

PM7_Electronic_Energy_ev -37174.75899

PM7_Dipole_Debye 9.60824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.98

PM7_LUMO_Energy_ev -9.738

PM7_COSMO_Area_square_ang 352.32

PM7_COSMO_Volue_cubic_ang 385.87

PM7_Electron_Affinity_ev 9.738

PM7_Ionization_Energy_ev 11.98

PM7_Energy_Gap_ev 2.242

PM7_Global_Hardness_ev 1.121

PM7_Global_Softness_ev 0.8920606601248885

PM7_Chemical_Potential_ev -10.859

PM7_Electronigativity_ev 10.859

PM7_Back_Donation_Energy_ev -0.28025

PM7_Electrophilicity_ev 52.59495138269402

OPENEYE_Name 5-[[(3~{R})-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxymethyl]-BLAHcyclopenta-1,3-diene

SMILES c1c(cc(cc1C(F)(F)F)N2CCC(C2)OC[C+]3N=NN=N3)C(F)(F)F

Canonical_SMILES FC(c1cc(cc(c1)C(F)(F)F)N1CC[C@H](C1)OC[C@@H]1N=NN=N1)(F)F

InChI 1/C14H12F6N5O/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)25-2-1-11(6-25)26-7-12-21-23-24-22-12/h3-5,11H,1-2,6-7H2/q+1

InChI_3D 1S/C14H13F6N5O/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)25-2-1-11(6-25)26-7-12-21-23-24-22-12/h3-5,11-12H,1-2,6-7H2/t11-/m1/s1

AuxInfo 1/0/N:8,9,1,2,3,10,12,4,5,6,11,7,13,14,21,22,23,24,25,26,15,19,16,17,18,20/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:12+1/rA:38cCCCCCCC+CCCCCCCNNNNNOFFFFFFHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7;s4;s5;s7;d15;s16;s6s9s10;s7d17;s11s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-3.603,5.7381,0;-2.8916,4.1555,0;-4.6178,4.3306,0;-2.7901,5.1555,0;-4.5163,5.3307,0;-3.806,3.7379,0;;-4.5632,1.2599,0;-4.7705,2.2381,0;-3.1593,2.0721,0;-3.567,1.1573,0;-.9512,.3086,0;-1.8786,5.5668,0;-5.3265,5.9168,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-3.9069,2.7431,0;.8073,.5909,0;-1.9024,.6172,0;-2.29,6.4783,0;-1.4673,4.6553,0;-.9671,5.9782,0;-5.9126,5.1065,0;-4.7404,6.727,0;-6.1368,6.5028,0;-3.5525,6.2355,0;-2.4852,3.8642,0;-5.0744,4.127,0;-4.5626,.7599,0;-5.0604,1.2075,0;-5.2458,2.0829,0;-4.9755,2.6942,0;-2.8658,2.4769,0;-2.7262,1.8222,0;-3.6703,.6681,0;-1.1055,-.167,0;-.7969,.7842,0;

Duplicates CHEMBL5193499_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.sdf

Formula	C₁₄H₁₄F₆N₅O
MW	382.3
InChIKey	HWSGKAPIQRTYJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	2.286
PSA	61.91
MR	92.689
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.80826
PM7_Total_Energy_ev	-5887.2804
PM7_Electronic_Energy_ev	-37174.75899
PM7_Dipole_Debye	9.60824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.98
PM7_LUMO_Energy_ev	-9.738
PM7_COSMO_Area_square_ang	352.32
PM7_COSMO_Volue_cubic_ang	385.87
PM7_Electron_Affinity_ev	9.738
PM7_Ionization_Energy_ev	11.98
PM7_Energy_Gap_ev	2.242
PM7_Global_Hardness_ev	1.121
PM7_Global_Softness_ev	0.8920606601248885
PM7_Chemical_Potential_ev	-10.859
PM7_Electronigativity_ev	10.859
PM7_Back_Donation_Energy_ev	-0.28025
PM7_Electrophilicity_ev	52.59495138269402
OPENEYE_Name	5-[[(3~{R})-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxymethyl]-BLAHcyclopenta-1,3-diene
SMILES	c1c(cc(cc1C(F)(F)F)N2CCC(C2)OC[C+]3N=NN=N3)C(F)(F)F
Canonical_SMILES	FC(c1cc(cc(c1)C(F)(F)F)N1CC[C@H](C1)OC[C@@H]1N=NN=N1)(F)F
InChI	1/C14H12F6N5O/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)25-2-1-11(6-25)26-7-12-21-23-24-22-12/h3-5,11H,1-2,6-7H2/q+1
InChI_3D	1S/C14H13F6N5O/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)25-2-1-11(6-25)26-7-12-21-23-24-22-12/h3-5,11-12H,1-2,6-7H2/t11-/m1/s1
AuxInfo	1/0/N:8,9,1,2,3,10,12,4,5,6,11,7,13,14,21,22,23,24,25,26,15,19,16,17,18,20/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:12+1/rA:38cCCCCCCC+CCCCCCCNNNNNOFFFFFFHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7;s4;s5;s7;d15;s16;s6s9s10;s7d17;s11s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-3.603,5.7381,0;-2.8916,4.1555,0;-4.6178,4.3306,0;-2.7901,5.1555,0;-4.5163,5.3307,0;-3.806,3.7379,0;;-4.5632,1.2599,0;-4.7705,2.2381,0;-3.1593,2.0721,0;-3.567,1.1573,0;-.9512,.3086,0;-1.8786,5.5668,0;-5.3265,5.9168,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-3.9069,2.7431,0;.8073,.5909,0;-1.9024,.6172,0;-2.29,6.4783,0;-1.4673,4.6553,0;-.9671,5.9782,0;-5.9126,5.1065,0;-4.7404,6.727,0;-6.1368,6.5028,0;-3.5525,6.2355,0;-2.4852,3.8642,0;-5.0744,4.127,0;-4.5626,.7599,0;-5.0604,1.2075,0;-5.2458,2.0829,0;-4.9755,2.6942,0;-2.8658,2.4769,0;-2.7262,1.8222,0;-3.6703,.6681,0;-1.1055,-.167,0;-.7969,.7842,0;
Duplicates	CHEMBL5193499_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193499_s0_p7.sdf