CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112014_t1 (13135)

Formula C₈H₃Cl₂N₅O

MW 256.05

InChIKey ZIARIUBRSHCMBL-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.2726

PSA 75.94

MR 58.9287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.34483

PM7_Total_Energy_ev -2780.76823

PM7_Electronic_Energy_ev -15450.32563

PM7_Dipole_Debye 5.99047

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -2.171

PM7_COSMO_Area_square_ang 227.53

PM7_COSMO_Volue_cubic_ang 240.43

PM7_Electron_Affinity_ev 2.171

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -6.1235

PM7_Electronigativity_ev 6.1235

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 4.7434854206198604

OPENEYE_Name 7,8-dichloro-5~{H}-tetrazolo[1,5-a]quinoxalin-4-one

SMILES c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnn3

Canonical_SMILES Clc1cc2c(cc1Cl)[nH]c(=O)c1n2nnn1

InChI 1/C8H3Cl2N5O/c9-3-1-5-6(2-4(3)10)15-7(8(16)11-5)12-13-14-15/h1-2H,(H,11,16)/f/h11H

InChI_3D 1S/C8H3Cl2N5O/c9-3-1-5-6(2-4(3)10)15-7(8(16)11-5)12-13-14-15/h1-2H,(H,11,16)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,15,16,12,9,10,11,13,14/F:m/rA:19nCCCCCCCCNNNNNOClClHHH/rB:;d1;d2s3;s1;s2d5;;s7;d7;s9;d10;s3s8;s4s7s11;d8;s5;s6;s1;s2;s12;/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;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;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;2.6037,-.9989,0;

Duplicates CHEMBL112014_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.sdf

Formula	C₈H₃Cl₂N₅O
MW	256.05
InChIKey	ZIARIUBRSHCMBL-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.2726
PSA	75.94
MR	58.9287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.34483
PM7_Total_Energy_ev	-2780.76823
PM7_Electronic_Energy_ev	-15450.32563
PM7_Dipole_Debye	5.99047
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-2.171
PM7_COSMO_Area_square_ang	227.53
PM7_COSMO_Volue_cubic_ang	240.43
PM7_Electron_Affinity_ev	2.171
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-6.1235
PM7_Electronigativity_ev	6.1235
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	4.7434854206198604
OPENEYE_Name	7,8-dichloro-5~{H}-tetrazolo[1,5-a]quinoxalin-4-one
SMILES	c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnn3
Canonical_SMILES	Clc1cc2c(cc1Cl)[nH]c(=O)c1n2nnn1
InChI	1/C8H3Cl2N5O/c9-3-1-5-6(2-4(3)10)15-7(8(16)11-5)12-13-14-15/h1-2H,(H,11,16)/f/h11H
InChI_3D	1S/C8H3Cl2N5O/c9-3-1-5-6(2-4(3)10)15-7(8(16)11-5)12-13-14-15/h1-2H,(H,11,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,15,16,12,9,10,11,13,14/F:m/rA:19nCCCCCCCCNNNNNOClClHHH/rB:;d1;d2s3;s1;s2d5;;s7;d7;s9;d10;s3s8;s4s7s11;d8;s5;s6;s1;s2;s12;/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;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;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;2.6037,-.9989,0;
Duplicates	CHEMBL112014_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112014_t1.sdf