CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13306 (11036)

Formula C₁₀H₇Cl₂NO

MW 228.08

InChIKey GPTXWRGISTZRIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.5556

PSA 33.12

MR 58.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.37004

PM7_Total_Energy_ev -2337.65839

PM7_Electronic_Energy_ev -12781.40973

PM7_Dipole_Debye 2.14174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 224.09

PM7_COSMO_Volue_cubic_ang 235.16

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.634828627968338

OPENEYE_Name 5,7-dichloro-2-methyl-quinolin-8-ol

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

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

InChI 1/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

InChI_3D 1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

AuxInfo 1/0/N:10,2,1,3,9,4,7,8,5,6,13,14,11,12/rA:21nCCCCCCCCCCNOClClHHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2;s9;s5d9;s6;s7;s8;s1;s2;s3;s10;s10;s10;s12;/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;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;4.1058,1.9311,0;4.7878,1.7445,0;4.6012,1.0624,0;.4377,2.7685,0;

Duplicates DB13306

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.sdf

Formula	C₁₀H₇Cl₂NO
MW	228.08
InChIKey	GPTXWRGISTZRIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.5556
PSA	33.12
MR	58.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.37004
PM7_Total_Energy_ev	-2337.65839
PM7_Electronic_Energy_ev	-12781.40973
PM7_Dipole_Debye	2.14174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	224.09
PM7_COSMO_Volue_cubic_ang	235.16
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.634828627968338
OPENEYE_Name	5,7-dichloro-2-methyl-quinolin-8-ol
SMILES	c1cc(nc2c1c(cc(c2O)Cl)Cl)C
Canonical_SMILES	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl
InChI	1/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
InChI_3D	1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
AuxInfo	1/0/N:10,2,1,3,9,4,7,8,5,6,13,14,11,12/rA:21nCCCCCCCCCCNOClClHHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2;s9;s5d9;s6;s7;s8;s1;s2;s3;s10;s10;s10;s12;/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;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;-.8675,1.5063,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;4.1058,1.9311,0;4.7878,1.7445,0;4.6012,1.0624,0;.4377,2.7685,0;
Duplicates	DB13306
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13306.sdf