CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112127_p0 (13265)

Formula C₁₅H₁₆ClN₃O

MW 289.76

InChIKey OHPRWVPOPFGLJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.7267

PSA 61.03

MR 81.2254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.53538

PM7_Total_Energy_ev -3177.91892

PM7_Electronic_Energy_ev -20917.66025

PM7_Dipole_Debye 5.85978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 324.78

PM7_COSMO_Volue_cubic_ang 345.57

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.378167663954045

OPENEYE_Name (2~{R})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]propan-2-amine

SMILES c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)N

Canonical_SMILES C[C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)N

InChI 1/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3

InChI_3D 1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/b3-2+/t11-/m1/s1

AuxInfo 1/0/N:13,11,12,1,2,4,5,3,6,14,15,7,8,9,10,20,18,16,17,19/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;s13s14;s4d5;s6d10;s15;s9s14;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s15;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,-4.5052,0;;.866,-2.5,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-.8798,-7.4988,0;-.874,-5.4988,0;-.8769,-6.4988,0;0,2.0104,0;1.7403,-4.009,0;-1.8769,-6.4959,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.3798,-7.5002,0;-1.3798,-7.4973,0;-.8813,-7.9988,0;-1.374,-5.4973,0;-.374,-5.5002,0;-.3769,-6.5002,0;-2.1282,-6.9282,0;-2.1257,-6.0621,0;

Duplicates CHEMBL112127_p0;CHEMBL419932_p0;CHEMBL1993548_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.sdf

Formula	C₁₅H₁₆ClN₃O
MW	289.76
InChIKey	OHPRWVPOPFGLJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.7267
PSA	61.03
MR	81.2254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.53538
PM7_Total_Energy_ev	-3177.91892
PM7_Electronic_Energy_ev	-20917.66025
PM7_Dipole_Debye	5.85978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	324.78
PM7_COSMO_Volue_cubic_ang	345.57
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.378167663954045
OPENEYE_Name	(2~{R})-1-[[6-chloro-5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]propan-2-amine
SMILES	c1cnccc1C=Cc2cc(cnc2Cl)OCC(C)N
Canonical_SMILES	C[C@H](COc1cnc(c(c1)/C=C/c1ccncc1)Cl)N
InChI	1/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3
InChI_3D	1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/b3-2+/t11-/m1/s1
AuxInfo	1/0/N:13,11,12,1,2,4,5,3,6,14,15,7,8,9,10,20,18,16,17,19/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s1d2;d3;s3d6;s8;s7;s8w11;;;s13s14;s4d5;s6d10;s15;s9s14;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s13;s14;s14;s15;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,-4.5052,0;;.866,-2.5,0;-.0037,-4.0013,0;1.7358,-3.0039,0;0,-1,0;.866,-1.5,0;-.8798,-7.4988,0;-.874,-5.4988,0;-.8769,-6.4988,0;0,2.0104,0;1.7403,-4.009,0;-1.8769,-6.4959,0;-.8711,-4.4988,0;2.6011,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.3798,-7.5002,0;-1.3798,-7.4973,0;-.8813,-7.9988,0;-1.374,-5.4973,0;-.374,-5.5002,0;-.3769,-6.5002,0;-2.1282,-6.9282,0;-2.1257,-6.0621,0;
Duplicates	CHEMBL112127_p0;CHEMBL419932_p0;CHEMBL1993548_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112127_p0.sdf