CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197039_t0 (2539892)

Formula C₁₁H₅Cl₂N₃O₄

MW 314.08

InChIKey DGLDUOVFFIYPPG-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.4809

PSA 122.21

MR 72.2736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.50071

PM7_Total_Energy_ev -3690.61438

PM7_Electronic_Energy_ev -22754.03339

PM7_Dipole_Debye 4.34752

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 270.81

PM7_COSMO_Volue_cubic_ang 292.73

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -5.634

PM7_Electronigativity_ev 5.634

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 4.114850401866736

OPENEYE_Name 5,7-dichloro-8-hydroxy-9-oxo-1~{H}-chromeno[3,2-c]pyrazole-3-carboxamide

SMILES c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(=O)N)Cl

Canonical_SMILES NC(=O)c1n[nH]c2c1oc1c(Cl)cc(c(c1c2=O)O)Cl

InChI 1/C11H5Cl2N3O4/c12-2-1-3(13)9-4(7(2)17)8(18)5-10(20-9)6(11(14)19)16-15-5/h1,17H,(H2,14,19)(H,15,16)/f/h15H,14H2

InChI_3D 1S/C11H5Cl2N3O4/c12-2-1-3(13)9-4(7(2)17)8(18)5-10(20-9)6(11(14)19)16-15-5/h1,17H,(H2,14,19)(H,15,16)

AuxInfo 1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,14,13,12,18,15,16,17/F:m/rA:25nCCCCCCCCCCCNNNOOOOClClHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;s11;d10;d11;s3s4;s5;s6;s7;s1;s13;s14;s14;s18;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;5.7175,-1.4736,0;2.5999,2.5124,0;4.07,-2.0083,0;2.6037,-.4989,0;.8679,2.5135,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;6.0522,-1.1022,0;5.8718,-1.9492,0;.4349,2.7635,0;

Duplicates CHEMBL5197039_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.sdf

Formula	C₁₁H₅Cl₂N₃O₄
MW	314.08
InChIKey	DGLDUOVFFIYPPG-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.4809
PSA	122.21
MR	72.2736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.50071
PM7_Total_Energy_ev	-3690.61438
PM7_Electronic_Energy_ev	-22754.03339
PM7_Dipole_Debye	4.34752
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	270.81
PM7_COSMO_Volue_cubic_ang	292.73
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-5.634
PM7_Electronigativity_ev	5.634
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	4.114850401866736
OPENEYE_Name	5,7-dichloro-8-hydroxy-9-oxo-1~{H}-chromeno[3,2-c]pyrazole-3-carboxamide
SMILES	c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(=O)N)Cl
Canonical_SMILES	NC(=O)c1n[nH]c2c1oc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C11H5Cl2N3O4/c12-2-1-3(13)9-4(7(2)17)8(18)5-10(20-9)6(11(14)19)16-15-5/h1,17H,(H2,14,19)(H,15,16)/f/h15H,14H2
InChI_3D	1S/C11H5Cl2N3O4/c12-2-1-3(13)9-4(7(2)17)8(18)5-10(20-9)6(11(14)19)16-15-5/h1,17H,(H2,14,19)(H,15,16)
AuxInfo	1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,14,13,12,18,15,16,17/F:m/rA:25nCCCCCCCCCCCNNNOOOOClClHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;s11;d10;d11;s3s4;s5;s6;s7;s1;s13;s14;s14;s18;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;5.7175,-1.4736,0;2.5999,2.5124,0;4.07,-2.0083,0;2.6037,-.4989,0;.8679,2.5135,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;6.0522,-1.1022,0;5.8718,-1.9492,0;.4349,2.7635,0;
Duplicates	CHEMBL5197039_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t0.sdf