CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105895_t1 (6152)

Formula C₁₅H₁₁ClN₆O₃

MW 358.74

InChIKey RYKCWZCBSTWWEB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.5866

PSA 107.17

MR 89.3322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.06827

PM7_Total_Energy_ev -4258.25999

PM7_Electronic_Energy_ev -30100.10426

PM7_Dipole_Debye 4.73464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -2.14

PM7_COSMO_Area_square_ang 343.77

PM7_COSMO_Volue_cubic_ang 369.85

PM7_Electron_Affinity_ev 2.14

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -5.9175

PM7_Electronigativity_ev 5.9175

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 4.634918100595632

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

SMILES c1c2c(cc(c1Cl)n3ccnc3)n4c(c(=O)[nH]2)nc(n4)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(c(c1)Cl)n1cncc1

InChI 1/C15H11ClN6O3/c1-2-25-15(24)12-19-13-14(23)18-9-5-8(16)10(21-4-3-17-7-21)6-11(9)22(13)20-12/h3-7H,2H2,1H3,(H,18,23)/f/h18H

InChI_3D 1S/C15H11ClN6O3/c1-2-25-15(24)12-19-13-14(23)18-9-5-8(16)10(21-4-3-17-7-21)6-11(9)22(13)20-12/h3-7H,2H2,1H3,(H,18,23)

AuxInfo 1/1/N:14,15,3,4,1,2,5,9,6,8,7,11,10,12,13,25,16,19,17,18,20,21,23,22,24/F:m/rA:36nCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHH/rB:;;d3;;d1;d2s6;s2;s1d8;;;s10;s11;;s14;s3d5;d10s11;d11;s6s12;s4s5s8;s7s10s18;d13;d12;s13s15;s9;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s19;/rC:.8679,-.4978,0;.8679,1.5134,0;-1.9547,2.7065,0;-.9768,2.4974,0;-1.7847,1.0936,0;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;-2.4542,1.8386,0;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;.8677,-.9978,0;.8679,2.0134,0;-2.1581,3.1633,0;-.6058,2.8326,0;-1.8886,.6046,0;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;

Duplicates CHEMBL105895_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.sdf

Formula	C₁₅H₁₁ClN₆O₃
MW	358.74
InChIKey	RYKCWZCBSTWWEB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.5866
PSA	107.17
MR	89.3322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.06827
PM7_Total_Energy_ev	-4258.25999
PM7_Electronic_Energy_ev	-30100.10426
PM7_Dipole_Debye	4.73464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-2.14
PM7_COSMO_Area_square_ang	343.77
PM7_COSMO_Volue_cubic_ang	369.85
PM7_Electron_Affinity_ev	2.14
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-5.9175
PM7_Electronigativity_ev	5.9175
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	4.634918100595632
OPENEYE_Name	ethyl 7-chloro-8-imidazol-1-yl-4-oxo-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1c2c(cc(c1Cl)n3ccnc3)n4c(c(=O)[nH]2)nc(n4)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(c(c1)Cl)n1cncc1
InChI	1/C15H11ClN6O3/c1-2-25-15(24)12-19-13-14(23)18-9-5-8(16)10(21-4-3-17-7-21)6-11(9)22(13)20-12/h3-7H,2H2,1H3,(H,18,23)/f/h18H
InChI_3D	1S/C15H11ClN6O3/c1-2-25-15(24)12-19-13-14(23)18-9-5-8(16)10(21-4-3-17-7-21)6-11(9)22(13)20-12/h3-7H,2H2,1H3,(H,18,23)
AuxInfo	1/1/N:14,15,3,4,1,2,5,9,6,8,7,11,10,12,13,25,16,19,17,18,20,21,23,22,24/F:m/rA:36nCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHH/rB:;;d3;;d1;d2s6;s2;s1d8;;;s10;s11;;s14;s3d5;d10s11;d11;s6s12;s4s5s8;s7s10s18;d13;d12;s13s15;s9;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s19;/rC:.8679,-.4978,0;.8679,1.5134,0;-1.9547,2.7065,0;-.9768,2.4974,0;-1.7847,1.0936,0;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;-2.4542,1.8386,0;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;.8677,-.9978,0;.8679,2.0134,0;-2.1581,3.1633,0;-.6058,2.8326,0;-1.8886,.6046,0;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;
Duplicates	CHEMBL105895_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105895_t1.sdf