CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110048_s0_t0 (10833)

Formula C₁₄H₁₁F₃N₂O₄

MW 328.25

InChIKey JJSUAXQVYILVFN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.2706

PSA 87.99

MR 77.5282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.73498

PM7_Total_Energy_ev -4815.22918

PM7_Electronic_Energy_ev -31329.70775

PM7_Dipole_Debye 2.36661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 303.9

PM7_COSMO_Volue_cubic_ang 346.48

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.967

PM7_Electronigativity_ev 5.967

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 4.211626330731015

OPENEYE_Name (4~{R})-6-nitro-4-pent-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CCCC)C1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES CCCC#C[C@]1(OC(=O)Nc2c1cc(cc2)[N](=O)O)C(F)(F)F

InChI 1/C14H11F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C14H12F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)(H,21,22)/t13-/m1/s1

AuxInfo 1/1/N:11,13,12,2,4,3,1,5,8,6,7,9,10,14,21,22,23,15,16,18,17,19,20/E:(15,16,17)(21,22)/F:m/E:m/CRV:19.5/rA:34cCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2;s11s12;s10;s7s9;s8;s16;d9;d16;s9s10;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;.0183,3.561,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;-1.732,-.0051,0;4.3408,-1.5034,0;-.8704,1.4975,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;-.3635,3.2381,0;.4001,3.8838,0;2.6038,-2.0045,0;

Duplicates CHEMBL110048_s0_t0;CHEMBL110048_s0_t1;CHEMBL318574_t0;CHEMBL318574_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.sdf

Formula	C₁₄H₁₁F₃N₂O₄
MW	328.25
InChIKey	JJSUAXQVYILVFN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.2706
PSA	87.99
MR	77.5282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.73498
PM7_Total_Energy_ev	-4815.22918
PM7_Electronic_Energy_ev	-31329.70775
PM7_Dipole_Debye	2.36661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	303.9
PM7_COSMO_Volue_cubic_ang	346.48
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.967
PM7_Electronigativity_ev	5.967
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	4.211626330731015
OPENEYE_Name	(4~{R})-6-nitro-4-pent-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCCC)C1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CCCC#C[C@]1(OC(=O)Nc2c1cc(cc2)[N](=O)O)C(F)(F)F
InChI	1/C14H11F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C14H12F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)(H,21,22)/t13-/m1/s1
AuxInfo	1/1/N:11,13,12,2,4,3,1,5,8,6,7,9,10,14,21,22,23,15,16,18,17,19,20/E:(15,16,17)(21,22)/F:m/E:m/CRV:19.5/rA:34cCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2;s11s12;s10;s7s9;s8;s16;d9;d16;s9s10;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;.0183,3.561,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;-1.732,-.0051,0;4.3408,-1.5034,0;-.8704,1.4975,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;-.3635,3.2381,0;.4001,3.8838,0;2.6038,-2.0045,0;
Duplicates	CHEMBL110048_s0_t0;CHEMBL110048_s0_t1;CHEMBL318574_t0;CHEMBL318574_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110048_s0_t0.sdf