CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112193_t1 (13353)

Formula C₁₃H₁₂Cl₂N₄O

MW 311.17

InChIKey QVWOBHYWTYRGBS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 3.2202

PSA 63.05

MR 80.5207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.01609

PM7_Total_Energy_ev -3331.80281

PM7_Electronic_Energy_ev -22344.86556

PM7_Dipole_Debye 5.79266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -1.746

PM7_COSMO_Area_square_ang 303.97

PM7_COSMO_Volue_cubic_ang 329.05

PM7_Electron_Affinity_ev 1.746

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.718

PM7_Electronigativity_ev 5.718

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 4.115750755287009

OPENEYE_Name 1-butyl-7,8-dichloro-5~{H}-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

SMILES c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnc3CCCC

Canonical_SMILES CCCCc1nnc2n1c1cc(Cl)c(cc1[nH]c2=O)Cl

InChI 1/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)/f/h16H

InChI_3D 1S/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)

AuxInfo 1/1/N:10,12,13,11,1,2,5,6,3,4,8,7,9,19,20,16,15,14,17,18/F:m/rA:32nCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s7;;s8;s10;s11s12;d7;d8s14;s3s9;s4s7s8;d9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/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;2.814,2.4976,0;3.4748,.0022,0;.147,5.4787,0;2.1472,3.2429,0;.8137,4.7334,0;1.4805,3.9881,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;.8677,-.9978,0;.8679,2.0134,0;-.2257,5.1453,0;.5196,5.8121,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.1864,5.0668,0;.4411,4.4,0;1.1078,3.6548,0;1.8531,4.3215,0;2.6037,-.9989,0;

Duplicates CHEMBL112193_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.sdf

Formula	C₁₃H₁₂Cl₂N₄O
MW	311.17
InChIKey	QVWOBHYWTYRGBS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	3.2202
PSA	63.05
MR	80.5207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.01609
PM7_Total_Energy_ev	-3331.80281
PM7_Electronic_Energy_ev	-22344.86556
PM7_Dipole_Debye	5.79266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-1.746
PM7_COSMO_Area_square_ang	303.97
PM7_COSMO_Volue_cubic_ang	329.05
PM7_Electron_Affinity_ev	1.746
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.718
PM7_Electronigativity_ev	5.718
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	4.115750755287009
OPENEYE_Name	1-butyl-7,8-dichloro-5~{H}-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILES	c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnc3CCCC
Canonical_SMILES	CCCCc1nnc2n1c1cc(Cl)c(cc1[nH]c2=O)Cl
InChI	1/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)/f/h16H
InChI_3D	1S/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)
AuxInfo	1/1/N:10,12,13,11,1,2,5,6,3,4,8,7,9,19,20,16,15,14,17,18/F:m/rA:32nCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s7;;s8;s10;s11s12;d7;d8s14;s3s9;s4s7s8;d9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/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;2.814,2.4976,0;3.4748,.0022,0;.147,5.4787,0;2.1472,3.2429,0;.8137,4.7334,0;1.4805,3.9881,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;.8677,-.9978,0;.8679,2.0134,0;-.2257,5.1453,0;.5196,5.8121,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.1864,5.0668,0;.4411,4.4,0;1.1078,3.6548,0;1.8531,4.3215,0;2.6037,-.9989,0;
Duplicates	CHEMBL112193_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112193_t1.sdf