CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198902_t1 (2541856)

Formula C₁₂H₅Cl₂N₂O₅

MW 328.09

InChIKey WJOQWVFCANFVRY-HRNAVRNYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4683

PSA 105.42

MR 75.4582

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.18796

PM7_Total_Energy_ev -3924.34185

PM7_Electronic_Energy_ev -24468.26496

PM7_Dipole_Debye 12.4098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.864

PM7_LUMO_Energy_ev 1.643

PM7_COSMO_Area_square_ang 286.12

PM7_COSMO_Volue_cubic_ang 313.54

PM7_Electron_Affinity_ev -1.643

PM7_Ionization_Energy_ev 4.864

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -1.6105

PM7_Electronigativity_ev 1.6105

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 0.3986030812970647

OPENEYE_Name 5,7-dichloro-3-methoxycarbonyl-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)OC)Cl

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

InChI 1/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)/p-1/fC12H5Cl2N2O5/h17h,16H/q-1

InChI_3D 1S/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)

AuxInfo 1/1/N:12,1,7,6,2,8,9,5,10,3,4,11,21,20,14,13,18,15,16,19,17/F:m/rA:26nCCCCCCCCCCCCNNOOOO-OClClHHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;;s9;d8s13;d10;d11;s3s4;s5;s11s12;s6;s7;s1;s12;s12;s12;s13;/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;4.3811,2.9561,0;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;3.9056,3.1107,0;4.8566,2.8014,0;4.5358,3.4316,0;5.5234,-.5049,0;

Duplicates CHEMBL5198902_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.sdf

Formula	C₁₂H₅Cl₂N₂O₅
MW	328.09
InChIKey	WJOQWVFCANFVRY-HRNAVRNYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4683
PSA	105.42
MR	75.4582
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.18796
PM7_Total_Energy_ev	-3924.34185
PM7_Electronic_Energy_ev	-24468.26496
PM7_Dipole_Debye	12.4098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.864
PM7_LUMO_Energy_ev	1.643
PM7_COSMO_Area_square_ang	286.12
PM7_COSMO_Volue_cubic_ang	313.54
PM7_Electron_Affinity_ev	-1.643
PM7_Ionization_Energy_ev	4.864
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-1.6105
PM7_Electronigativity_ev	1.6105
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	0.3986030812970647
OPENEYE_Name	5,7-dichloro-3-methoxycarbonyl-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)OC)Cl
Canonical_SMILES	COC(=O)c1[nH]nc2c1oc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)/p-1/fC12H5Cl2N2O5/h17h,16H/q-1
InChI_3D	1S/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)
AuxInfo	1/1/N:12,1,7,6,2,8,9,5,10,3,4,11,21,20,14,13,18,15,16,19,17/F:m/rA:26nCCCCCCCCCCCCNNOOOO-OClClHHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;;s9;d8s13;d10;d11;s3s4;s5;s11s12;s6;s7;s1;s12;s12;s12;s13;/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;4.3811,2.9561,0;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;3.9056,3.1107,0;4.8566,2.8014,0;4.5358,3.4316,0;5.5234,-.5049,0;
Duplicates	CHEMBL5198902_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t1.sdf