CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194525_p7 (107714)

Formula C₁₄H₈ClF₂N₃O₂

MW 323.69

InChIKey CIPJEXPBJDLNIP-VFSNKAIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.4422

PSA 93.25

MR 78.7141

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.06297

PM7_Total_Energy_ev -4172.67781

PM7_Electronic_Energy_ev -26457.15469

PM7_Dipole_Debye 12.48853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -2.076

PM7_COSMO_Area_square_ang 288.96

PM7_COSMO_Volue_cubic_ang 318.66

PM7_Electron_Affinity_ev 2.076

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 4.47825657712545

OPENEYE_Name 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1~{H}-indol-6-yl)pyridin-1-ium-2-carboxylate

SMILES c1cc(c(c2c1cc[nH]2)F)c3c(c(c(c([nH+]3)C(=O)[O-])Cl)N)F

Canonical_SMILES Nc1c(F)c([nH+]c(c1Cl)C(=O)O)c1ccc2c(c1F)[nH]cc2

InChI 1/C14H8ClF2N3O2/c15-7-10(18)9(17)12(20-13(7)14(21)22)6-2-1-5-3-4-19-11(5)8(6)16/h1-4,19H,(H2,18,20)(H,21,22)/f/h20H,18H2

InChI_3D 1S/C14H8ClF2N3O2/c15-7-10(18)9(17)12(20-13(7)14(21)22)6-2-1-5-3-4-19-11(5)8(6)16/h1-4,19H,(H2,18,20)(H,21,22)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,11,9,10,8,7,12,13,14,22,20,21,17,16,15,18,19/E:(21,22)/F:m/E:m/rA:30nCCCCCCCCCCCCCCN+NNOO-FFClHHHHHHHH/rB:d1;;d3;s1s3;s2;d5;;d6s7;d8;s8;s6s10;d11;s13;d12s13;s4s7;s8;d14;s14;s9;s10;s11;s1;s2;s3;s4;s16;s17;s17;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,3.0059,0;.868,1.5138,0;-.8675,2.5084,0;-2.6025,2.5084,0;-.8675,1.5032,0;-2.6025,1.5032,0;-3.47,1.0058,0;-1.735,.9955,0;2.6938,1.3169,0;-1.735,4.0059,0;-4.3345,1.5083,0;-3.4729,.0058,0;.868,2.5138,0;-.0022,3.0097,0;-3.4678,3.0097,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;-2.168,4.2559,0;-1.302,4.2559,0;-1.735,.4955,0;

Duplicates ChEBI194525_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.sdf

Formula	C₁₄H₈ClF₂N₃O₂
MW	323.69
InChIKey	CIPJEXPBJDLNIP-VFSNKAIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.4422
PSA	93.25
MR	78.7141
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.06297
PM7_Total_Energy_ev	-4172.67781
PM7_Electronic_Energy_ev	-26457.15469
PM7_Dipole_Debye	12.48853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-2.076
PM7_COSMO_Area_square_ang	288.96
PM7_COSMO_Volue_cubic_ang	318.66
PM7_Electron_Affinity_ev	2.076
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	4.47825657712545
OPENEYE_Name	4-amino-3-chloro-5-fluoro-6-(7-fluoro-1~{H}-indol-6-yl)pyridin-1-ium-2-carboxylate
SMILES	c1cc(c(c2c1cc[nH]2)F)c3c(c(c(c([nH+]3)C(=O)[O-])Cl)N)F
Canonical_SMILES	Nc1c(F)c([nH+]c(c1Cl)C(=O)O)c1ccc2c(c1F)[nH]cc2
InChI	1/C14H8ClF2N3O2/c15-7-10(18)9(17)12(20-13(7)14(21)22)6-2-1-5-3-4-19-11(5)8(6)16/h1-4,19H,(H2,18,20)(H,21,22)/f/h20H,18H2
InChI_3D	1S/C14H8ClF2N3O2/c15-7-10(18)9(17)12(20-13(7)14(21)22)6-2-1-5-3-4-19-11(5)8(6)16/h1-4,19H,(H2,18,20)(H,21,22)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,11,9,10,8,7,12,13,14,22,20,21,17,16,15,18,19/E:(21,22)/F:m/E:m/rA:30nCCCCCCCCCCCCCCN+NNOO-FFClHHHHHHHH/rB:d1;;d3;s1s3;s2;d5;;d6s7;d8;s8;s6s10;d11;s13;d12s13;s4s7;s8;d14;s14;s9;s10;s11;s1;s2;s3;s4;s16;s17;s17;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,3.0059,0;.868,1.5138,0;-.8675,2.5084,0;-2.6025,2.5084,0;-.8675,1.5032,0;-2.6025,1.5032,0;-3.47,1.0058,0;-1.735,.9955,0;2.6938,1.3169,0;-1.735,4.0059,0;-4.3345,1.5083,0;-3.4729,.0058,0;.868,2.5138,0;-.0022,3.0097,0;-3.4678,3.0097,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;-2.168,4.2559,0;-1.302,4.2559,0;-1.735,.4955,0;
Duplicates	ChEBI194525_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194525_p7.sdf