CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39347 (12715)

Formula C₁₅H₁₁BrClF₃N₂O

MW 407.62

InChIKey CWFOCCVIPCEQCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.45548

PSA 37.95

MR 84.256

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.14905

PM7_Total_Energy_ev -4544.00011

PM7_Electronic_Energy_ev -30043.74921

PM7_Dipole_Debye 6.87067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 336.54

PM7_COSMO_Volue_cubic_ang 392.3

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 3.4686192361030854

OPENEYE_Name 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

SMILES C(#N)c1c(c(n(c1c2ccc(cc2)Cl)COCC)C(F)(F)F)Br

Canonical_SMILES CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N

InChI 1/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

InChI_3D 1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

AuxInfo 1/0/N:12,13,2,3,4,5,1,14,7,8,6,9,10,11,15,23,22,19,20,21,16,17,18/E:(3,4)(5,6)(18,19,20)/rA:34nCCCCCCCCCCCCCCCNNOFFFClBrHHHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;s6;d6s7;d9;;s12;;s11;t1;s10s11s14;s13s14;s15;s15;s15;s8;s9;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;/rC:-.5888,-.8082,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;-3.1699,1.8809,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4962,4.5426,0;.4993,2.5426,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;.4977,3.5426,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-4.1211,2.1895,0;1.5883,-.8097,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9962,4.5434,0;-.0038,4.5418,0;-.0007,2.5418,0;.9993,2.5434,0;

Duplicates ChEBI39347

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.sdf

Formula	C₁₅H₁₁BrClF₃N₂O
MW	407.62
InChIKey	CWFOCCVIPCEQCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.45548
PSA	37.95
MR	84.256
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.14905
PM7_Total_Energy_ev	-4544.00011
PM7_Electronic_Energy_ev	-30043.74921
PM7_Dipole_Debye	6.87067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	336.54
PM7_COSMO_Volue_cubic_ang	392.3
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	3.4686192361030854
OPENEYE_Name	4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILES	C(#N)c1c(c(n(c1c2ccc(cc2)Cl)COCC)C(F)(F)F)Br
Canonical_SMILES	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N
InChI	1/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
InChI_3D	1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
AuxInfo	1/0/N:12,13,2,3,4,5,1,14,7,8,6,9,10,11,15,23,22,19,20,21,16,17,18/E:(3,4)(5,6)(18,19,20)/rA:34nCCCCCCCCCCCCCCCNNOFFFClBrHHHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;s6;d6s7;d9;;s12;;s11;t1;s10s11s14;s13s14;s15;s15;s15;s8;s9;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;/rC:-.5888,-.8082,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;-3.1699,1.8809,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4962,4.5426,0;.4993,2.5426,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;.4977,3.5426,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-4.1211,2.1895,0;1.5883,-.8097,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9962,4.5434,0;-.0038,4.5418,0;-.0007,2.5418,0;.9993,2.5434,0;
Duplicates	ChEBI39347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39347.sdf