CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195329_t1 (2538029)

Formula C₁₁H₅Cl₂N₂O₃

MW 284.08

InChIKey FAPGSVISJYJJKH-SCOILGLANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.9901

PSA 79.12

MR 69.1447

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.14564

PM7_Total_Energy_ev -3211.06063

PM7_Electronic_Energy_ev -18935.76562

PM7_Dipole_Debye 12.24123

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.647

PM7_LUMO_Energy_ev 2.628

PM7_COSMO_Area_square_ang 256.17

PM7_COSMO_Volue_cubic_ang 274.76

PM7_Electron_Affinity_ev -2.628

PM7_Ionization_Energy_ev 4.647

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -1.0095

PM7_Electronigativity_ev 1.0095

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 0.14008113402061856

OPENEYE_Name 5,7-dichloro-3-methyl-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)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c([nH]n1)C

InChI 1/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)/p-1/fC11H5Cl2N2O3/h16h,14H/q-1

InChI_3D 1S/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)

AuxInfo 1/1/N:11,1,9,7,6,2,8,5,10,4,3,18,17,12,13,16,14,15/F:m/rA:23nCCCCCCCCCCCNNOOO-ClClHHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;s3s4;s5;s6;s7;s1;s11;s11;s11;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;2.6012,.5067,0;.8676,-2.5035,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;5.5234,-.5049,0;

Duplicates CHEMBL5195329_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.sdf

Formula	C₁₁H₅Cl₂N₂O₃
MW	284.08
InChIKey	FAPGSVISJYJJKH-SCOILGLANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.9901
PSA	79.12
MR	69.1447
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.14564
PM7_Total_Energy_ev	-3211.06063
PM7_Electronic_Energy_ev	-18935.76562
PM7_Dipole_Debye	12.24123
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.647
PM7_LUMO_Energy_ev	2.628
PM7_COSMO_Area_square_ang	256.17
PM7_COSMO_Volue_cubic_ang	274.76
PM7_Electron_Affinity_ev	-2.628
PM7_Ionization_Energy_ev	4.647
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-1.0095
PM7_Electronigativity_ev	1.0095
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	0.14008113402061856
OPENEYE_Name	5,7-dichloro-3-methyl-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)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c([nH]n1)C
InChI	1/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)/p-1/fC11H5Cl2N2O3/h16h,14H/q-1
InChI_3D	1S/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)
AuxInfo	1/1/N:11,1,9,7,6,2,8,5,10,4,3,18,17,12,13,16,14,15/F:m/rA:23nCCCCCCCCCCCNNOOO-ClClHHHHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;s3s4;s5;s6;s7;s1;s11;s11;s11;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;2.6012,.5067,0;.8676,-2.5035,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;5.5234,-.5049,0;
Duplicates	CHEMBL5195329_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t1.sdf