CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05565_p7 (5506)

Formula C₁₂H₁₃Cl₂N₂O

MW 272.15

InChIKey YZPOQCQXOSEMAZ-NGDBFWDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 1.8917

PSA 37.56

MR 72.5197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.92323

PM7_Total_Energy_ev -2843.76544

PM7_Electronic_Energy_ev -18281.11716

PM7_Dipole_Debye 15.27097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.896

PM7_LUMO_Energy_ev -4.642

PM7_COSMO_Area_square_ang 274.15

PM7_COSMO_Volue_cubic_ang 300.55

PM7_Electron_Affinity_ev 4.642

PM7_Ionization_Energy_ev 11.896

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -8.269

PM7_Electronigativity_ev 8.269

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 9.426021643231321

OPENEYE_Name (5,7-dichloro-8-hydroxy-2-quinolyl)methyl-dimethyl-ammonium

SMILES c1cc(nc2c1c(cc(c2O)Cl)Cl)C[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC12H13Cl2N2O/h16H/q+1

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/p+1

AuxInfo 1/1/N:10,11,2,1,3,12,9,4,7,8,5,6,16,17,13,14,15/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHH/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;s14;/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;5.7175,1.1235,0;6.0908,2.4875,0;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;5.2832,.8758,0;5.9652,.6891,0;6.1519,1.3712,0;6.3385,2.0532,0;5.8432,2.9219,0;6.5252,2.7352,0;4.6012,1.0624,0;4.1058,1.9311,0;.4377,2.7685,0;4.9745,2.4265,0;

Duplicates DB05565_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.sdf

Formula	C₁₂H₁₃Cl₂N₂O
MW	272.15
InChIKey	YZPOQCQXOSEMAZ-NGDBFWDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	1.8917
PSA	37.56
MR	72.5197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.92323
PM7_Total_Energy_ev	-2843.76544
PM7_Electronic_Energy_ev	-18281.11716
PM7_Dipole_Debye	15.27097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.896
PM7_LUMO_Energy_ev	-4.642
PM7_COSMO_Area_square_ang	274.15
PM7_COSMO_Volue_cubic_ang	300.55
PM7_Electron_Affinity_ev	4.642
PM7_Ionization_Energy_ev	11.896
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-8.269
PM7_Electronigativity_ev	8.269
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	9.426021643231321
OPENEYE_Name	(5,7-dichloro-8-hydroxy-2-quinolyl)methyl-dimethyl-ammonium
SMILES	c1cc(nc2c1c(cc(c2O)Cl)Cl)C[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC12H13Cl2N2O/h16H/q+1
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/p+1
AuxInfo	1/1/N:10,11,2,1,3,12,9,4,7,8,5,6,16,17,13,14,15/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHH/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;s14;/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;5.7175,1.1235,0;6.0908,2.4875,0;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;5.2832,.8758,0;5.9652,.6891,0;6.1519,1.3712,0;6.3385,2.0532,0;5.8432,2.9219,0;6.5252,2.7352,0;4.6012,1.0624,0;4.1058,1.9311,0;.4377,2.7685,0;4.9745,2.4265,0;
Duplicates	DB05565_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05565_p7.sdf