CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16688 (13074)

Formula C₁₂H₁₃ClN₂O

MW 236.7

InChIKey GUHFUVLKYSQIOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.279

PSA 59.14

MR 66.7822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.43356

PM7_Total_Energy_ev -2584.04519

PM7_Electronic_Energy_ev -16269.50079

PM7_Dipole_Debye 4.12937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 251.77

PM7_COSMO_Volue_cubic_ang 271.8

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.18654530700568

OPENEYE_Name 2-(3-amino-6-chloro-2-quinolyl)propan-2-ol

SMILES c1cc(cc2c1nc(c(c2)N)C(C)(C)O)Cl

Canonical_SMILES Clc1ccc2c(c1)cc(c(n2)C(O)(C)C)N

InChI 1/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

InChI_3D 1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

AuxInfo 1/0/N:10,11,2,1,4,3,5,8,7,6,9,12,16,14,13,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s9s10s11;d6s9;s7;s12;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;3.4848,1.0014,0;4.5096,2.737,0;5.8737,2.3637,0;5.005,1.8683,0;2.6125,1.5125,0;4.3437,-.5122,0;5.5004,.9996,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;4.0753,2.4893,0;4.944,2.9847,0;4.2619,3.1713,0;5.626,2.798,0;6.1214,1.9293,0;6.308,2.6114,0;4.7781,-.2646,0;4.3409,-1.0121,0;6.0004,.997,0;

Duplicates DB16688

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.sdf

Formula	C₁₂H₁₃ClN₂O
MW	236.7
InChIKey	GUHFUVLKYSQIOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.279
PSA	59.14
MR	66.7822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.43356
PM7_Total_Energy_ev	-2584.04519
PM7_Electronic_Energy_ev	-16269.50079
PM7_Dipole_Debye	4.12937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	251.77
PM7_COSMO_Volue_cubic_ang	271.8
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.18654530700568
OPENEYE_Name	2-(3-amino-6-chloro-2-quinolyl)propan-2-ol
SMILES	c1cc(cc2c1nc(c(c2)N)C(C)(C)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc(c(n2)C(O)(C)C)N
InChI	1/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3
InChI_3D	1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3
AuxInfo	1/0/N:10,11,2,1,4,3,5,8,7,6,9,12,16,14,13,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s9s10s11;d6s9;s7;s12;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;3.4848,1.0014,0;4.5096,2.737,0;5.8737,2.3637,0;5.005,1.8683,0;2.6125,1.5125,0;4.3437,-.5122,0;5.5004,.9996,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;4.0753,2.4893,0;4.944,2.9847,0;4.2619,3.1713,0;5.626,2.798,0;6.1214,1.9293,0;6.308,2.6114,0;4.7781,-.2646,0;4.3409,-1.0121,0;6.0004,.997,0;
Duplicates	DB16688
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16688.sdf