CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111821_p0 (12910)

Formula C₉H₁₃ClN₂O

MW 200.67

InChIKey BJOGSPGIBBYBNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.5514

PSA 48.14

MR 52.8674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.50045

PM7_Total_Energy_ev -2215.00428

PM7_Electronic_Energy_ev -12257.16404

PM7_Dipole_Debye 2.22324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 235.55

PM7_COSMO_Volue_cubic_ang 240.68

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.9897249830585046

OPENEYE_Name (2~{S})-1-[(6-chloro-3-pyridyl)oxy]butan-2-amine

SMILES c1cc(ncc1OCC(CC)N)Cl

Canonical_SMILES CC[C@@H](COc1ccc(nc1)Cl)N

InChI 1/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3

InChI_3D 1S/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:6,7,1,2,3,8,9,4,5,13,11,10,12/rA:26cCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s7s8;s3d5;s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.9793,-2.4386,0;2.9805,-1.5726,0;

Duplicates CHEMBL111821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.sdf

Formula	C₉H₁₃ClN₂O
MW	200.67
InChIKey	BJOGSPGIBBYBNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.5514
PSA	48.14
MR	52.8674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.50045
PM7_Total_Energy_ev	-2215.00428
PM7_Electronic_Energy_ev	-12257.16404
PM7_Dipole_Debye	2.22324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	235.55
PM7_COSMO_Volue_cubic_ang	240.68
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.9897249830585046
OPENEYE_Name	(2~{S})-1-[(6-chloro-3-pyridyl)oxy]butan-2-amine
SMILES	c1cc(ncc1OCC(CC)N)Cl
Canonical_SMILES	CC[C@@H](COc1ccc(nc1)Cl)N
InChI	1/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3
InChI_3D	1S/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:6,7,1,2,3,8,9,4,5,13,11,10,12/rA:26cCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s7s8;s3d5;s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.9793,-2.4386,0;2.9805,-1.5726,0;
Duplicates	CHEMBL111821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p0.sdf