CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100278 (298)

Formula C₁₂H₇ClF₃NO₃

MW 305.64

InChIKey XEWPIUVFTRLGMQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.7934

PSA 58.56

MR 66.8445

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.04592

PM7_Total_Energy_ev -4303.36944

PM7_Electronic_Energy_ev -25310.04785

PM7_Dipole_Debye 3.36584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 275.73

PM7_COSMO_Volue_cubic_ang 302.29

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 3.3590531091145523

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

SMILES C(#CCO)C1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F

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

InChI 1/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/f/h17H

InChI_3D 1S/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/t11-/m0/s1

AuxInfo 1/1/N:2,4,3,1,11,5,8,6,7,9,10,12,20,17,18,19,13,16,14,15/E:(14,15,16)/F:m/E:m/rA:27cCCCCCCCCCCCCNOOOFFFClHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;s2;s10;s7s9;d9;s9s10;s11;s12;s12;s12;s8;s3;s4;s5;s11;s11;s13;s16;/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;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;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;.2822,2.4745,0;1.0458,3.1203,0;2.6038,-2.0045,0;-.4738,3.4723,0;

Duplicates CHEMBL100278

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.sdf

Formula	C₁₂H₇ClF₃NO₃
MW	305.64
InChIKey	XEWPIUVFTRLGMQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.7934
PSA	58.56
MR	66.8445
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.04592
PM7_Total_Energy_ev	-4303.36944
PM7_Electronic_Energy_ev	-25310.04785
PM7_Dipole_Debye	3.36584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	275.73
PM7_COSMO_Volue_cubic_ang	302.29
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	3.3590531091145523
OPENEYE_Name	(4~{S})-6-chloro-4-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCO)C1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F
Canonical_SMILES	OCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F
InChI	1/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/f/h17H
InChI_3D	1S/C12H7ClF3NO3/c13-7-2-3-9-8(6-7)11(4-1-5-18,12(14,15)16)20-10(19)17-9/h2-3,6,18H,5H2,(H,17,19)/t11-/m0/s1
AuxInfo	1/1/N:2,4,3,1,11,5,8,6,7,9,10,12,20,17,18,19,13,16,14,15/E:(14,15,16)/F:m/E:m/rA:27cCCCCCCCCCCCCNOOOFFFClHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;s2;s10;s7s9;d9;s9s10;s11;s12;s12;s12;s8;s3;s4;s5;s11;s11;s13;s16;/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;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;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;.2822,2.4745,0;1.0458,3.1203,0;2.6038,-2.0045,0;-.4738,3.4723,0;
Duplicates	CHEMBL100278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100278.sdf