CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06266 (5766)

Formula C₁₅H₁₀Cl₂N₂O₂

MW 321.16

InChIKey WDRYRZXSPDWGEB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 4.0896

PSA 55.12

MR 82.4613

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.99266

PM7_Total_Energy_ev -3472.91956

PM7_Electronic_Energy_ev -23143.27143

PM7_Dipole_Debye 2.19883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 305.3

PM7_COSMO_Volue_cubic_ang 341.88

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.2261758872651356

OPENEYE_Name 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid

SMILES c1ccc2c(c1)c(nn2Cc3ccc(cc3Cl)Cl)C(=O)O

Canonical_SMILES Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O

InChI 1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)/f/h20H

InChI_3D 1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,5,4,6,7,15,9,11,8,12,10,13,14,20,21,16,17,18,19/E:(20,21)/F:1,2,3,5,4,6,7,15,9,11,8,12,10,13,14,20,21,16,17,19,18/rA:31nCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9;d13;s10s15s16;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s19;/rC:;0,1.0058,0;.868,-.4979,0;4.2958,3.4249,0;.868,1.5137,0;4.6049,4.376,0;2.9562,4.917,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9401,5.1231,0;2.6372,3.9639,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.2533,6.0728,0;1.6584,3.7589,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.6297,3.0529,0;.868,2.0137,0;5.0942,4.4785,0;2.6239,5.2906,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1354,-1.9472,0;

Duplicates DB06266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.sdf

Formula	C₁₅H₁₀Cl₂N₂O₂
MW	321.16
InChIKey	WDRYRZXSPDWGEB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	4.0896
PSA	55.12
MR	82.4613
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.99266
PM7_Total_Energy_ev	-3472.91956
PM7_Electronic_Energy_ev	-23143.27143
PM7_Dipole_Debye	2.19883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	305.3
PM7_COSMO_Volue_cubic_ang	341.88
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.2261758872651356
OPENEYE_Name	1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid
SMILES	c1ccc2c(c1)c(nn2Cc3ccc(cc3Cl)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O
InChI	1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)/f/h20H
InChI_3D	1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,5,4,6,7,15,9,11,8,12,10,13,14,20,21,16,17,18,19/E:(20,21)/F:1,2,3,5,4,6,7,15,9,11,8,12,10,13,14,20,21,16,17,19,18/rA:31nCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;s8;s13;s9;d13;s10s15s16;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s19;/rC:;0,1.0058,0;.868,-.4979,0;4.2958,3.4249,0;.868,1.5137,0;4.6049,4.376,0;2.9562,4.917,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9401,5.1231,0;2.6372,3.9639,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.2533,6.0728,0;1.6584,3.7589,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.6297,3.0529,0;.868,2.0137,0;5.0942,4.4785,0;2.6239,5.2906,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1354,-1.9472,0;
Duplicates	DB06266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06266.sdf