CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197039_t1 (2539893)

Formula C₁₁H₄Cl₂N₃O₄

MW 313.08

InChIKey DGLDUOVFFIYPPG-LSMDQZQDNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.4809

PSA 122.21

MR 72.2736

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.54312

PM7_Total_Energy_ev -3679.02479

PM7_Electronic_Energy_ev -22316.1494

PM7_Dipole_Debye 12.82342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.776

PM7_LUMO_Energy_ev 1.795

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 294.36

PM7_Electron_Affinity_ev -1.795

PM7_Ionization_Energy_ev 4.776

PM7_Energy_Gap_ev 6.571

PM7_Global_Hardness_ev 3.2855

PM7_Global_Softness_ev 0.3043676761527926

PM7_Chemical_Potential_ev -1.4905

PM7_Electronigativity_ev 1.4905

PM7_Back_Donation_Energy_ev -0.821375

PM7_Electrophilicity_ev 0.33809013087810075

OPENEYE_Name 3-carbamoyl-5,7-dichloro-9-oxo-2~{H}-chromeno[3,2-c]pyrazol-8-olate

SMILES c1c(c2c(c(c1Cl)[O-])c(=O)c3c(o2)c([nH]n3)C(=O)N)Cl

Canonical_SMILES NC(=O)c1[nH]nc2c1oc1c(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)/p-1/fC11H4Cl2N3O4/h17h,16H,14H2/q-1

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:24nCCCCCCCCCCCNNNOOOO-ClClHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;s11;d10;d11;s3s4;s5;s6;s7;s1;s12;s14;s14;/rC:;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;.8679,.5078,0;0,-1.0057,0;3.4722,-1.0081,0;4.4313,.3108,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4307,-1.3199,0;5.7189,1.4693,0;2.6022,-2.5046,0;4.0718,2.0051,0;2.6012,.5067,0;.8676,-2.5035,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;6.0533,1.0976,0;5.8735,1.9448,0;

Duplicates CHEMBL5197039_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.sdf

Formula	C₁₁H₄Cl₂N₃O₄
MW	313.08
InChIKey	DGLDUOVFFIYPPG-LSMDQZQDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.4809
PSA	122.21
MR	72.2736
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.54312
PM7_Total_Energy_ev	-3679.02479
PM7_Electronic_Energy_ev	-22316.1494
PM7_Dipole_Debye	12.82342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.776
PM7_LUMO_Energy_ev	1.795
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	294.36
PM7_Electron_Affinity_ev	-1.795
PM7_Ionization_Energy_ev	4.776
PM7_Energy_Gap_ev	6.571
PM7_Global_Hardness_ev	3.2855
PM7_Global_Softness_ev	0.3043676761527926
PM7_Chemical_Potential_ev	-1.4905
PM7_Electronigativity_ev	1.4905
PM7_Back_Donation_Energy_ev	-0.821375
PM7_Electrophilicity_ev	0.33809013087810075
OPENEYE_Name	3-carbamoyl-5,7-dichloro-9-oxo-2~{H}-chromeno[3,2-c]pyrazol-8-olate
SMILES	c1c(c2c(c(c1Cl)[O-])c(=O)c3c(o2)c([nH]n3)C(=O)N)Cl
Canonical_SMILES	NC(=O)c1[nH]nc2c1oc1c(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)/p-1/fC11H4Cl2N3O4/h17h,16H,14H2/q-1
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:24nCCCCCCCCCCCNNNOOOO-ClClHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;s11;d10;d11;s3s4;s5;s6;s7;s1;s12;s14;s14;/rC:;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;.8679,.5078,0;0,-1.0057,0;3.4722,-1.0081,0;4.4313,.3108,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4307,-1.3199,0;5.7189,1.4693,0;2.6022,-2.5046,0;4.0718,2.0051,0;2.6012,.5067,0;.8676,-2.5035,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;6.0533,1.0976,0;5.8735,1.9448,0;
Duplicates	CHEMBL5197039_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197039_t1.sdf