CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100518 (534)

Formula C₁₅H₁₃F₃N₂O₂

MW 310.28

InChIKey GKLDOEFIEUOYHQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.6724

PSA 50.36

MR 77.4784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.3339

PM7_Total_Energy_ev -4376.21487

PM7_Electronic_Energy_ev -28801.60586

PM7_Dipole_Debye 8.53168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 301.58

PM7_COSMO_Volue_cubic_ang 345.83

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 2.5744189002759166

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

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

Canonical_SMILES CNc1ccc2c(c1)[C@](C#CC1CC1)(OC(=O)N2)C(F)(F)F

InChI 1/C15H13F3N2O2/c1-19-10-4-5-12-11(8-10)14(15(16,17)18,22-13(21)20-12)7-6-9-2-3-9/h4-5,8-9,19H,2-3H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H13F3N2O2/c1-19-10-4-5-12-11(8-10)14(15(16,17)18,22-13(21)20-12)7-6-9-2-3-9/h4-5,8-9,19H,2-3H2,1H3,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:14,10,11,4,3,1,2,5,12,8,6,7,9,13,15,20,21,22,17,16,18,19/E:(2,3)(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;;s13;s7s9;s8s14;d9;s9s13;s15;s15;s15;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;/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;-.8704,1.4975,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.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;-1.3704,1.496,0;-.8719,1.9974,0;-.3704,1.4989,0;2.6038,-2.0045,0;-1.2998,.2462,0;

Duplicates CHEMBL100518;CHEMBL322813_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.sdf

Formula	C₁₅H₁₃F₃N₂O₂
MW	310.28
InChIKey	GKLDOEFIEUOYHQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.6724
PSA	50.36
MR	77.4784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.3339
PM7_Total_Energy_ev	-4376.21487
PM7_Electronic_Energy_ev	-28801.60586
PM7_Dipole_Debye	8.53168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	301.58
PM7_COSMO_Volue_cubic_ang	345.83
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	2.5744189002759166
OPENEYE_Name	(4~{S})-4-(2-cyclopropylethynyl)-6-(methylamino)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2cc(ccc2NC(=O)O1)NC)C(F)(F)F)C3CC3
Canonical_SMILES	CNc1ccc2c(c1)[C@](C#CC1CC1)(OC(=O)N2)C(F)(F)F
InChI	1/C15H13F3N2O2/c1-19-10-4-5-12-11(8-10)14(15(16,17)18,22-13(21)20-12)7-6-9-2-3-9/h4-5,8-9,19H,2-3H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H13F3N2O2/c1-19-10-4-5-12-11(8-10)14(15(16,17)18,22-13(21)20-12)7-6-9-2-3-9/h4-5,8-9,19H,2-3H2,1H3,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:14,10,11,4,3,1,2,5,12,8,6,7,9,13,15,20,21,22,17,16,18,19/E:(2,3)(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;;s13;s7s9;s8s14;d9;s9s13;s15;s15;s15;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;/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;-.8704,1.4975,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.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;-1.3704,1.496,0;-.8719,1.9974,0;-.3704,1.4989,0;2.6038,-2.0045,0;-1.2998,.2462,0;
Duplicates	CHEMBL100518;CHEMBL322813_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100518.sdf