CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112386_t0 (13576)

Formula C₉H₄Cl₂N₄O

MW 255.06

InChIKey IESYTBDOVCIPKA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.2899

PSA 63.31

MR 60.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.31387

PM7_Total_Energy_ev -2731.30628

PM7_Electronic_Energy_ev -15353.80209

PM7_Dipole_Debye 3.40033

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -1.805

PM7_COSMO_Area_square_ang 230.6

PM7_COSMO_Volue_cubic_ang 244.35

PM7_Electron_Affinity_ev 1.805

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.8645

PM7_Electronigativity_ev 5.8645

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 4.236034025126247

OPENEYE_Name 7,8-dichloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-ol

SMILES c1c2c(cc(c1Cl)Cl)n3cnnc3c(n2)O

Canonical_SMILES Clc1cc2c(cc1Cl)nc(c1n2cnn1)O

InChI 1/C9H4Cl2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)/f/h16H

InChI_3D 1S/C9H4Cl2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,16,10,12,11,13,14/F:m/rA:20nCCCCCCCCCNNNNOClClHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;d3;d8s10;s4d9;s3s5s8;s9;s6;s7;s1;s2;s3;s14;/rC:.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;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;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL112386_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.sdf

Formula	C₉H₄Cl₂N₄O
MW	255.06
InChIKey	IESYTBDOVCIPKA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.2899
PSA	63.31
MR	60.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.31387
PM7_Total_Energy_ev	-2731.30628
PM7_Electronic_Energy_ev	-15353.80209
PM7_Dipole_Debye	3.40033
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-1.805
PM7_COSMO_Area_square_ang	230.6
PM7_COSMO_Volue_cubic_ang	244.35
PM7_Electron_Affinity_ev	1.805
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.8645
PM7_Electronigativity_ev	5.8645
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	4.236034025126247
OPENEYE_Name	7,8-dichloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-ol
SMILES	c1c2c(cc(c1Cl)Cl)n3cnnc3c(n2)O
Canonical_SMILES	Clc1cc2c(cc1Cl)nc(c1n2cnn1)O
InChI	1/C9H4Cl2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)/f/h16H
InChI_3D	1S/C9H4Cl2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,16,10,12,11,13,14/F:m/rA:20nCCCCCCCCCNNNNOClClHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;d3;d8s10;s4d9;s3s5s8;s9;s6;s7;s1;s2;s3;s14;/rC:.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;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;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL112386_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112386_t0.sdf