CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102300 (2448)

Formula C₁₄H₈F₅NO₂

MW 317.22

InChIKey RVCAGNRCLQCVME-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.8359

PSA 38.33

MR 68.0887

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.64669

PM7_Total_Energy_ev -4930.87992

PM7_Electronic_Energy_ev -29890.20418

PM7_Dipole_Debye 4.40889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 282.9

PM7_COSMO_Volue_cubic_ang 319.13

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -5.5715

PM7_Electronigativity_ev 5.5715

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 3.6489493652286353

OPENEYE_Name (4~{S})-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CC1(c2c(ccc(c2F)F)NC(=O)O1)C(F)(F)F)C3CC3

Canonical_SMILES O=C1Nc2ccc(c(c2[C@@](O1)(C#CC1CC1)C(F)(F)F)F)F

InChI 1/C14H8F5NO2/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,22-12(21)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H8F5NO2/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,22-12(21)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)/t13-/m0/s1

AuxInfo 1/1/N:10,11,4,3,1,2,12,7,6,5,8,9,13,14,18,19,20,21,22,15,16,17/E:(1,2)(17,18,19)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFFFHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;;;s10;s1s10s11;s2s5;s13;s6s9;d9;s9s13;s7;s8;s14;s14;s14;s3;s4;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;1.7358,0,0;1.7371,-1.0056,0;;.8679,.5079,0;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;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;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 CHEMBL102300;CHEMBL317992_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.sdf

Formula	C₁₄H₈F₅NO₂
MW	317.22
InChIKey	RVCAGNRCLQCVME-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.8359
PSA	38.33
MR	68.0887
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.64669
PM7_Total_Energy_ev	-4930.87992
PM7_Electronic_Energy_ev	-29890.20418
PM7_Dipole_Debye	4.40889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	282.9
PM7_COSMO_Volue_cubic_ang	319.13
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-5.5715
PM7_Electronigativity_ev	5.5715
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	3.6489493652286353
OPENEYE_Name	(4~{S})-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2c(ccc(c2F)F)NC(=O)O1)C(F)(F)F)C3CC3
Canonical_SMILES	O=C1Nc2ccc(c(c2[C@@](O1)(C#CC1CC1)C(F)(F)F)F)F
InChI	1/C14H8F5NO2/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,22-12(21)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H8F5NO2/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,22-12(21)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)/t13-/m0/s1
AuxInfo	1/1/N:10,11,4,3,1,2,12,7,6,5,8,9,13,14,18,19,20,21,22,15,16,17/E:(1,2)(17,18,19)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFFFHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;;;s10;s1s10s11;s2s5;s13;s6s9;d9;s9s13;s7;s8;s14;s14;s14;s3;s4;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;1.7358,0,0;1.7371,-1.0056,0;;.8679,.5079,0;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;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;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	CHEMBL102300;CHEMBL317992_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102300.sdf