CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196814_t1 (2539646)

Formula C₁₁H₂Cl₂N₂O₅

MW 313.05

InChIKey CFRFCSHLEFTPQY-UXPPTJESNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.3799

PSA 116.42

MR 71.138

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.70677

PM7_Total_Energy_ev -3761.14445

PM7_Electronic_Energy_ev -22039.44535

PM7_Dipole_Debye 6.95647

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.376

PM7_LUMO_Energy_ev 5.327

PM7_COSMO_Area_square_ang 266.63

PM7_COSMO_Volue_cubic_ang 289.84

PM7_Electron_Affinity_ev -5.327

PM7_Ionization_Energy_ev 2.376

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev 1.4755

PM7_Electronigativity_ev -1.4755

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 0.2826301765545891

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

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

Canonical_SMILES OC(=O)c1[nH]nc2c1oc1c(Cl)cc(c(c1c2=O)O)Cl

InChI 1/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)/p-2/fC11H2Cl2N2O5/h16h,15H/q-2

InChI_3D 1S/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)

AuxInfo 1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,15,18,16/E:(18,19)/F:m/E:m/rA:22nCCCCCCCCCCCNNOOOO-O-ClClHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;d11;s3s4;s5;s11;s6;s7;s1;s12;/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;2.6022,-2.5046,0;5.7189,1.4693,0;2.6012,.5067,0;.8676,-2.5035,0;4.0718,2.0051,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;

Duplicates CHEMBL5196814_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.sdf

Formula	C₁₁H₂Cl₂N₂O₅
MW	313.05
InChIKey	CFRFCSHLEFTPQY-UXPPTJESNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.3799
PSA	116.42
MR	71.138
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.70677
PM7_Total_Energy_ev	-3761.14445
PM7_Electronic_Energy_ev	-22039.44535
PM7_Dipole_Debye	6.95647
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.376
PM7_LUMO_Energy_ev	5.327
PM7_COSMO_Area_square_ang	266.63
PM7_COSMO_Volue_cubic_ang	289.84
PM7_Electron_Affinity_ev	-5.327
PM7_Ionization_Energy_ev	2.376
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	1.4755
PM7_Electronigativity_ev	-1.4755
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	0.2826301765545891
OPENEYE_Name	5,7-dichloro-8-oxido-9-oxo-2~{H}-chromeno[3,2-c]pyrazole-3-carboxylate
SMILES	c1c(c2c(c(c1Cl)[O-])c(=O)c3c(o2)c([nH]n3)C(=O)[O-])Cl
Canonical_SMILES	OC(=O)c1[nH]nc2c1oc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)/p-2/fC11H2Cl2N2O5/h16h,15H/q-2
InChI_3D	1S/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)
AuxInfo	1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,15,18,16/E:(18,19)/F:m/E:m/rA:22nCCCCCCCCCCCNNOOOO-O-ClClHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;d11;s3s4;s5;s11;s6;s7;s1;s12;/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;2.6022,-2.5046,0;5.7189,1.4693,0;2.6012,.5067,0;.8676,-2.5035,0;4.0718,2.0051,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;
Duplicates	CHEMBL5196814_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t1.sdf