CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106088_t1 (6387)

Formula C₁₂H₁₀ClN₅O₃

MW 307.7

InChIKey PHZRIUMKYNXCCA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.5643

PSA 115.37

MR 76.6146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.10584

PM7_Total_Energy_ev -3691.31562

PM7_Electronic_Energy_ev -23909.53607

PM7_Dipole_Debye 4.951

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 300.77

PM7_COSMO_Volue_cubic_ang 315.01

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -5.3105

PM7_Electronigativity_ev 5.3105

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 3.898992154016314

OPENEYE_Name ethyl 8-amino-7-chloro-4-oxo-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1c2c(cc(c1Cl)N)n3c(c(=O)[nH]2)nc(n3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(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/h15H

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;s3s9;s4s7s14;s5;d10;d9;s10s12;s6;s1;s2;s11;s11;s11;s12;s12;s15;s17;s17;/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;2.6037,-.9989,0;-1.2998,1.2518,0;-.8689,2.0031,0;

Duplicates CHEMBL106088_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.sdf

Formula	C₁₂H₁₀ClN₅O₃
MW	307.7
InChIKey	PHZRIUMKYNXCCA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.5643
PSA	115.37
MR	76.6146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.10584
PM7_Total_Energy_ev	-3691.31562
PM7_Electronic_Energy_ev	-23909.53607
PM7_Dipole_Debye	4.951
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	300.77
PM7_COSMO_Volue_cubic_ang	315.01
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-5.3105
PM7_Electronigativity_ev	5.3105
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	3.898992154016314
OPENEYE_Name	ethyl 8-amino-7-chloro-4-oxo-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1c2c(cc(c1Cl)N)n3c(c(=O)[nH]2)nc(n3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(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/h15H
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;s3s9;s4s7s14;s5;d10;d9;s10s12;s6;s1;s2;s11;s11;s11;s12;s12;s15;s17;s17;/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;2.6037,-.9989,0;-1.2998,1.2518,0;-.8689,2.0031,0;
Duplicates	CHEMBL106088_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106088_t1.sdf