CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101340_p7 (1422)

Formula C₁₀H₁₀ClF₃N₃

MW 264.66

InChIKey WIAICRSVMJHHJL-OUOGQDGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.7815

PSA 47.91

MR 67.9501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.5313

PM7_Total_Energy_ev -3579.43945

PM7_Electronic_Energy_ev -19726.68984

PM7_Dipole_Debye 12.09961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.328

PM7_LUMO_Energy_ev -4.783

PM7_COSMO_Area_square_ang 256.1

PM7_COSMO_Volue_cubic_ang 272.07

PM7_Electron_Affinity_ev 4.783

PM7_Ionization_Energy_ev 13.328

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -9.0555

PM7_Electronigativity_ev 9.0555

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 9.596498566413107

OPENEYE_Name ~{N}-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc(c(cc1C(F)(F)F)NC2=[NH+]CCN2)Cl

Canonical_SMILES Clc1ccc(cc1NC1=[NH]CCN1)C(F)(F)F

InChI 1/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)/p+1/fC10H10ClF3N3/h15-17H/q+1

InChI_3D 1S/C10H10ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5,15-17H,3-4H2

AuxInfo 1/1/N:1,2,8,9,3,4,6,5,7,10,17,14,15,16,11,12,13/E:(3,4)(12,13,14)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCN+NNFFFClHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4;d7s8;s7s9;s5s7;s10;s10;s10;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;s11;/rC:4.4892,-.7608,0;4.7023,.2216,0;2.7936,-.3928,0;3.5359,-1.063,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;3.3238,-2.0402,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.3465,-1.8281,0;4.301,-2.2523,0;3.1117,-3.0175,0;4.1744,1.8789,0;4.8588,-1.0975,0;5.179,.3726,0;2.3177,-.546,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL101340_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.sdf

Formula	C₁₀H₁₀ClF₃N₃
MW	264.66
InChIKey	WIAICRSVMJHHJL-OUOGQDGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.7815
PSA	47.91
MR	67.9501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.5313
PM7_Total_Energy_ev	-3579.43945
PM7_Electronic_Energy_ev	-19726.68984
PM7_Dipole_Debye	12.09961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.328
PM7_LUMO_Energy_ev	-4.783
PM7_COSMO_Area_square_ang	256.1
PM7_COSMO_Volue_cubic_ang	272.07
PM7_Electron_Affinity_ev	4.783
PM7_Ionization_Energy_ev	13.328
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-9.0555
PM7_Electronigativity_ev	9.0555
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	9.596498566413107
OPENEYE_Name	~{N}-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(c(cc1C(F)(F)F)NC2=[NH+]CCN2)Cl
Canonical_SMILES	Clc1ccc(cc1NC1=[NH]CCN1)C(F)(F)F
InChI	1/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)/p+1/fC10H10ClF3N3/h15-17H/q+1
InChI_3D	1S/C10H10ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5,15-17H,3-4H2
AuxInfo	1/1/N:1,2,8,9,3,4,6,5,7,10,17,14,15,16,11,12,13/E:(3,4)(12,13,14)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCN+NNFFFClHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s4;d7s8;s7s9;s5s7;s10;s10;s10;s6;s1;s2;s3;s8;s8;s9;s9;s12;s13;s11;/rC:4.4892,-.7608,0;4.7023,.2216,0;2.7936,-.3928,0;3.5359,-1.063,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;3.3238,-2.0402,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.3465,-1.8281,0;4.301,-2.2523,0;3.1117,-3.0175,0;4.1744,1.8789,0;4.8588,-1.0975,0;5.179,.3726,0;2.3177,-.546,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL101340_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101340_p7.sdf