CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106088_t0 (6386)

Formula C₁₂H₁₀ClN₅O₃

MW 307.7

InChIKey PHZRIUMKYNXCCA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.9766

PSA 115.63

MR 75.8119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.81908

PM7_Total_Energy_ev -3690.8271

PM7_Electronic_Energy_ev -23900.40555

PM7_Dipole_Debye 2.48944

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 300.66

PM7_COSMO_Volue_cubic_ang 313.98

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.7394393034492013

OPENEYE_Name ethyl 8-amino-7-chloro-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1c2c(cc(c1Cl)N)n3c(c(n2)O)nc(n3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(N)c(c1)Cl

InChI 1/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)/f/h19H

InChI_3D 1S/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)

AuxInfo 1/1/N:11,12,1,2,6,5,3,4,8,7,9,10,21,17,15,13,14,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;s8;;s11;d7s8;d8;s3d9;s4s7s14;s5;d10;s9;s10s12;s6;s1;s2;s11;s11;s11;s12;s12;s17;s17;s19;/rC:.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;.8677,-.9978,0;.8679,2.0134,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;

Duplicates CHEMBL106088_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.sdf

Formula	C₁₂H₁₀ClN₅O₃
MW	307.7
InChIKey	PHZRIUMKYNXCCA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.9766
PSA	115.63
MR	75.8119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.81908
PM7_Total_Energy_ev	-3690.8271
PM7_Electronic_Energy_ev	-23900.40555
PM7_Dipole_Debye	2.48944
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	300.66
PM7_COSMO_Volue_cubic_ang	313.98
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.7394393034492013
OPENEYE_Name	ethyl 8-amino-7-chloro-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1c2c(cc(c1Cl)N)n3c(c(n2)O)nc(n3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(N)c(c1)Cl
InChI	1/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)/f/h19H
InChI_3D	1S/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)
AuxInfo	1/1/N:11,12,1,2,6,5,3,4,8,7,9,10,21,17,15,13,14,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;s8;;s11;d7s8;d8;s3d9;s4s7s14;s5;d10;s9;s10s12;s6;s1;s2;s11;s11;s11;s12;s12;s17;s17;s19;/rC:.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;.8677,-.9978,0;.8679,2.0134,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;
Duplicates	CHEMBL106088_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t0.sdf