CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101745_t0 (1879)

Formula C₁₄H₉F₃N₂O₄

MW 326.24

InChIKey FRVRQTHENXFZCJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

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 1.66

logP 3.8805

PSA 87.99

MR 75.4142

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.45621

PM7_Total_Energy_ev -4787.06775

PM7_Electronic_Energy_ev -30569.70896

PM7_Dipole_Debye 2.27784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.228

PM7_LUMO_Energy_ev -1.772

PM7_COSMO_Area_square_ang 300.13

PM7_COSMO_Volue_cubic_ang 339.15

PM7_Electron_Affinity_ev 1.772

PM7_Ionization_Energy_ev 10.228

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -6

PM7_Electronigativity_ev 6

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 4.257332071901608

OPENEYE_Name (4~{S})-4-(2-cyclopropylethynyl)-6-nitro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CC1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F)C3CC3

Canonical_SMILES FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(cc2)[N](=O)O)(F)F

InChI 1/C14H9F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)/f/h18H

InChI_3D 1S/C14H10F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)(H,21,22)/t13-/m0/s1

AuxInfo 1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,21,22,23,15,16,18,17,19,20/E:(1,2)(15,16,17)(21,22)/F:m/E:m/CRV:19.5/rA:32cCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;s8;s16;d9;d16;s9s13;s14;s14;s14;s3;s4;s5;s10;s10;s11;s11;s12;s15;/rC:1.3097,2.0338,0;1.9555,1.2703,0;.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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;2.6038,-2.0045,0;

Duplicates CHEMBL101745_t0;CHEMBL101745_t1;CHEMBL321847_s0_t0;CHEMBL321847_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.sdf

Formula	C₁₄H₉F₃N₂O₄
MW	326.24
InChIKey	FRVRQTHENXFZCJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
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	1.66
logP	3.8805
PSA	87.99
MR	75.4142
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.45621
PM7_Total_Energy_ev	-4787.06775
PM7_Electronic_Energy_ev	-30569.70896
PM7_Dipole_Debye	2.27784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.228
PM7_LUMO_Energy_ev	-1.772
PM7_COSMO_Area_square_ang	300.13
PM7_COSMO_Volue_cubic_ang	339.15
PM7_Electron_Affinity_ev	1.772
PM7_Ionization_Energy_ev	10.228
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-6
PM7_Electronigativity_ev	6
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	4.257332071901608
OPENEYE_Name	(4~{S})-4-(2-cyclopropylethynyl)-6-nitro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F)C3CC3
Canonical_SMILES	FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(cc2)[N](=O)O)(F)F
InChI	1/C14H9F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)/f/h18H
InChI_3D	1S/C14H10F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)(H,21,22)/t13-/m0/s1
AuxInfo	1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,21,22,23,15,16,18,17,19,20/E:(1,2)(15,16,17)(21,22)/F:m/E:m/CRV:19.5/rA:32cCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;s8;s16;d9;d16;s9s13;s14;s14;s14;s3;s4;s5;s10;s10;s11;s11;s12;s15;/rC:1.3097,2.0338,0;1.9555,1.2703,0;.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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;2.6038,-2.0045,0;
Duplicates	CHEMBL101745_t0;CHEMBL101745_t1;CHEMBL321847_s0_t0;CHEMBL321847_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101745_t0.sdf