CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00625 (687)

Formula C₁₄H₉ClF₃NO₂

MW 315.68

InChIKey XPOQHMRABVBWPR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

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 3.98

logP 4.2111

PSA 38.33

MR 73.1827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.42295

PM7_Total_Energy_ev -4280.19237

PM7_Electronic_Energy_ev -26518.87796

PM7_Dipole_Debye 4.07812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 294.02

PM7_COSMO_Volue_cubic_ang 328.64

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.3760555391520017

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

SMILES C(#CC1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F)C3CC3

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

InChI 1/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

AuxInfo 1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,21,18,19,20,15,16,17/E:(1,2)(16,17,18)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFClHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;d9;s9s13;s14;s14;s14;s8;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;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.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 DB00625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.sdf

Formula	C₁₄H₉ClF₃NO₂
MW	315.68
InChIKey	XPOQHMRABVBWPR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
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	3.98
logP	4.2111
PSA	38.33
MR	73.1827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.42295
PM7_Total_Energy_ev	-4280.19237
PM7_Electronic_Energy_ev	-26518.87796
PM7_Dipole_Debye	4.07812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	294.02
PM7_COSMO_Volue_cubic_ang	328.64
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.3760555391520017
OPENEYE_Name	(4~{S})-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F)C3CC3
Canonical_SMILES	FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
InChI	1/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
AuxInfo	1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,21,18,19,20,15,16,17/E:(1,2)(16,17,18)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFClHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;d9;s9s13;s14;s14;s14;s8;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;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.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	DB00625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00625.sdf