CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05565_p0 (5505)

Formula C₁₂H₁₂Cl₂N₂O

MW 271.15

InChIKey YZPOQCQXOSEMAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.3088

PSA 36.36

MR 71.262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.57629

PM7_Total_Energy_ev -2836.62327

PM7_Electronic_Energy_ev -17756.07404

PM7_Dipole_Debye 2.00179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 274.36

PM7_COSMO_Volue_cubic_ang 297.73

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.580931189032428

OPENEYE_Name 5,7-dichloro-2-[(dimethylamino)methyl]quinolin-8-ol

SMILES c1cc(nc2c1c(cc(c2O)Cl)Cl)CN(C)C

Canonical_SMILES CN(Cc1ccc2c(n1)c(O)c(cc2Cl)Cl)C

InChI 1/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3

InChI_3D 1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3

AuxInfo 1/0/N:10,11,2,1,3,12,9,4,7,8,5,6,16,17,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2;;;s9;s5d9;s10s11s12;s6;s7;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:2.6039,-.5053,0;3.4805,-.0073,0;;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;6.0855,1.4875,0;5.2275,2.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2222,1.9921,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;5.7275,2.9895,0;4.7275,2.9948,0;5.2302,3.4921,0;4.1058,1.9311,0;4.6012,1.0624,0;.4377,2.7685,0;

Duplicates DB05565_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.sdf

Formula	C₁₂H₁₂Cl₂N₂O
MW	271.15
InChIKey	YZPOQCQXOSEMAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.3088
PSA	36.36
MR	71.262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.57629
PM7_Total_Energy_ev	-2836.62327
PM7_Electronic_Energy_ev	-17756.07404
PM7_Dipole_Debye	2.00179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	274.36
PM7_COSMO_Volue_cubic_ang	297.73
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.580931189032428
OPENEYE_Name	5,7-dichloro-2-[(dimethylamino)methyl]quinolin-8-ol
SMILES	c1cc(nc2c1c(cc(c2O)Cl)Cl)CN(C)C
Canonical_SMILES	CN(Cc1ccc2c(n1)c(O)c(cc2Cl)Cl)C
InChI	1/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3
InChI_3D	1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3
AuxInfo	1/0/N:10,11,2,1,3,12,9,4,7,8,5,6,16,17,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2;;;s9;s5d9;s10s11s12;s6;s7;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:2.6039,-.5053,0;3.4805,-.0073,0;;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;6.0855,1.4875,0;5.2275,2.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2222,1.9921,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;5.7275,2.9895,0;4.7275,2.9948,0;5.2302,3.4921,0;4.1058,1.9311,0;4.6012,1.0624,0;.4377,2.7685,0;
Duplicates	DB05565_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p0.sdf