CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186077_t1 (2527904)

Formula C₁₄H₁₀ClFN₃O₃

MW 322.7

InChIKey VXOVYJNMHYJKHL-ASRHWKJQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.3974

PSA 80.02

MR 80.1057

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.05284

PM7_Total_Energy_ev -4033.5689

PM7_Electronic_Energy_ev -26579.62649

PM7_Dipole_Debye 7.27991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.992

PM7_LUMO_Energy_ev 2.117

PM7_COSMO_Area_square_ang 297.3

PM7_COSMO_Volue_cubic_ang 336.09

PM7_Electron_Affinity_ev -2.117

PM7_Ionization_Energy_ev 3.992

PM7_Energy_Gap_ev 6.109

PM7_Global_Hardness_ev 3.0545

PM7_Global_Softness_ev 0.3273858241938124

PM7_Chemical_Potential_ev -0.9375

PM7_Electronigativity_ev 0.9375

PM7_Back_Donation_Energy_ev -0.763625

PM7_Electrophilicity_ev 0.14387072352267147

OPENEYE_Name 5-[(7-chloro-6-fluoro-1~{H}-indol-3-yl)methyl]-1-formyl-3-methyl-2-oxo-imidazol-4-olate

SMILES c1cc(c(c2c1c(c[nH]2)Cc3c(n(c(=O)n3C=O)C)[O-])Cl)F

Canonical_SMILES O=Cn1c(=O)n(c(c1Cc1c[nH]c2c1ccc(c2Cl)F)O)C

InChI 1/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,17,21H,4H2,1H3/p-1/fC14H10ClFN3O3/h21h/q-1

InChI_3D 1S/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,17,21H,4H2,1H3

AuxInfo 1/1/N:13,1,2,14,3,11,5,4,7,12,8,6,9,10,22,21,15,16,17,20,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNO-OOFClHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s2;s6d7;;;;d9;;s5s12;s3s6;s9s10s13;s10s11s12;s9;d10;d11;s7;s8;s1;s2;s3;s11;s13;s13;s13;s14;s14;s15;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;4.2637,-2.5208,0;3.3123,-3.8342,0;1.7213,-3.0209,0;3.3117,-2.2146,0;5.074,-4.1088,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2641,-3.5222,0;2.7213,-3.022,0;5.0718,-1.9317,0;3.0049,-4.7858,0;1.2203,-3.8863,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;1.4718,-2.5875,0;4.7807,-4.5138,0;5.3673,-3.7039,0;5.4789,-4.4021,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates CHEMBL5186077_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.sdf

Formula	C₁₄H₁₀ClFN₃O₃
MW	322.7
InChIKey	VXOVYJNMHYJKHL-ASRHWKJQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.3974
PSA	80.02
MR	80.1057
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.05284
PM7_Total_Energy_ev	-4033.5689
PM7_Electronic_Energy_ev	-26579.62649
PM7_Dipole_Debye	7.27991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.992
PM7_LUMO_Energy_ev	2.117
PM7_COSMO_Area_square_ang	297.3
PM7_COSMO_Volue_cubic_ang	336.09
PM7_Electron_Affinity_ev	-2.117
PM7_Ionization_Energy_ev	3.992
PM7_Energy_Gap_ev	6.109
PM7_Global_Hardness_ev	3.0545
PM7_Global_Softness_ev	0.3273858241938124
PM7_Chemical_Potential_ev	-0.9375
PM7_Electronigativity_ev	0.9375
PM7_Back_Donation_Energy_ev	-0.763625
PM7_Electrophilicity_ev	0.14387072352267147
OPENEYE_Name	5-[(7-chloro-6-fluoro-1~{H}-indol-3-yl)methyl]-1-formyl-3-methyl-2-oxo-imidazol-4-olate
SMILES	c1cc(c(c2c1c(c[nH]2)Cc3c(n(c(=O)n3C=O)C)[O-])Cl)F
Canonical_SMILES	O=Cn1c(=O)n(c(c1Cc1c[nH]c2c1ccc(c2Cl)F)O)C
InChI	1/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,17,21H,4H2,1H3/p-1/fC14H10ClFN3O3/h21h/q-1
InChI_3D	1S/C14H11ClFN3O3/c1-18-13(21)10(19(6-20)14(18)22)4-7-5-17-12-8(7)2-3-9(16)11(12)15/h2-3,5-6,17,21H,4H2,1H3
AuxInfo	1/1/N:13,1,2,14,3,11,5,4,7,12,8,6,9,10,22,21,15,16,17,20,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNO-OOFClHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s2;s6d7;;;;d9;;s5s12;s3s6;s9s10s13;s10s11s12;s9;d10;d11;s7;s8;s1;s2;s3;s11;s13;s13;s13;s14;s14;s15;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;4.2637,-2.5208,0;3.3123,-3.8342,0;1.7213,-3.0209,0;3.3117,-2.2146,0;5.074,-4.1088,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2641,-3.5222,0;2.7213,-3.022,0;5.0718,-1.9317,0;3.0049,-4.7858,0;1.2203,-3.8863,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;1.4718,-2.5875,0;4.7807,-4.5138,0;5.3673,-3.7039,0;5.4789,-4.4021,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186077_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186077_t1.sdf