CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110497_t0 (11342)

Formula C₁₆H₁₂ClN₅O₃

MW 357.76

InChIKey FGBOCGAADXOJPF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.6039

PSA 94.54

MR 90.7345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.63817

PM7_Total_Energy_ev -4207.99321

PM7_Electronic_Energy_ev -29996.42177

PM7_Dipole_Debye 2.4942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 374.22

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 4.207504802561366

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

SMILES c1ccn(c1)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)OCC)O

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(c(c1)Cl)n1cccc1

InChI 1/C16H12ClN5O3/c1-2-25-16(24)13-19-14-15(23)18-10-7-9(17)11(21-5-3-4-6-21)8-12(10)22(14)20-13/h3-8H,2H2,1H3,(H,18,23)/f/h23H

InChI_3D 1S/C16H12ClN5O3/c1-2-25-16(24)13-19-14-15(23)18-10-7-9(17)11(21-5-3-4-6-21)8-12(10)22(14)20-13/h3-8H,2H2,1H3,(H,18,23)

AuxInfo 1/1/N:15,16,1,2,5,6,3,4,10,7,9,8,12,11,13,14,25,19,17,18,20,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;;s15;d11s12;d12;s7d13;s5s6s9;s8s11s18;d14;s13;s14s16;s10;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s23;/rC:-1.9546,2.7066,0;-2.4542,1.8386,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;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;-.8675,1.5031,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;-2.9515,1.7863,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;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;4.7739,-.2474,0;

Duplicates CHEMBL110497_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.sdf

Formula	C₁₆H₁₂ClN₅O₃
MW	357.76
InChIKey	FGBOCGAADXOJPF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.6039
PSA	94.54
MR	90.7345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.63817
PM7_Total_Energy_ev	-4207.99321
PM7_Electronic_Energy_ev	-29996.42177
PM7_Dipole_Debye	2.4942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	374.22
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	4.207504802561366
OPENEYE_Name	ethyl 7-chloro-4-hydroxy-8-pyrrol-1-yl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1ccn(c1)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(c(c1)Cl)n1cccc1
InChI	1/C16H12ClN5O3/c1-2-25-16(24)13-19-14-15(23)18-10-7-9(17)11(21-5-3-4-6-21)8-12(10)22(14)20-13/h3-8H,2H2,1H3,(H,18,23)/f/h23H
InChI_3D	1S/C16H12ClN5O3/c1-2-25-16(24)13-19-14-15(23)18-10-7-9(17)11(21-5-3-4-6-21)8-12(10)22(14)20-13/h3-8H,2H2,1H3,(H,18,23)
AuxInfo	1/1/N:15,16,1,2,5,6,3,4,10,7,9,8,12,11,13,14,25,19,17,18,20,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;;s15;d11s12;d12;s7d13;s5s6s9;s8s11s18;d14;s13;s14s16;s10;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s23;/rC:-1.9546,2.7066,0;-2.4542,1.8386,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;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;-.8675,1.5031,0;2.6012,1.5124,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;-2.9515,1.7863,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;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;4.7739,-.2474,0;
Duplicates	CHEMBL110497_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110497_t0.sdf