CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195214_p0 (2537899)

Formula C₁₅H₂₄N₂O

MW 248.37

InChIKey WBAWCFPKJBRCOF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.3441

PSA 55.12

MR 75.5731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.77685

PM7_Total_Energy_ev -2834.96799

PM7_Electronic_Energy_ev -21176.43748

PM7_Dipole_Debye 2.75238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 289.81

PM7_COSMO_Volue_cubic_ang 355.04

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 2.252520140466846

OPENEYE_Name (2~{S})-2-amino-~{N}-hexyl-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)NCCCCCC)N

Canonical_SMILES CCCCCCNC(=O)[C@H](Cc1ccccc1)N

InChI 1/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/t14-/m0/s1

AuxInfo 1/1/N:8,10,11,12,1,2,3,13,4,5,14,9,6,15,7,16,17,18/E:(6,7)(9,10)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s7s9;s15;s7s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-7.5,4.8764,0;0,3.0104,0;-6.5,4.8764,0;-5.5,4.8764,0;-4.5,4.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;1,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.5,5.3764,0;-7.5,4.3764,0;-8,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-6.5,4.3764,0;-6.5,5.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;-2.5,5.3764,0;0,4.5104,0;1.25,3.5774,0;1.25,4.4434,0;-1.25,5.3094,0;

Duplicates CHEMBL5195214_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.sdf

Formula	C₁₅H₂₄N₂O
MW	248.37
InChIKey	WBAWCFPKJBRCOF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.3441
PSA	55.12
MR	75.5731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.77685
PM7_Total_Energy_ev	-2834.96799
PM7_Electronic_Energy_ev	-21176.43748
PM7_Dipole_Debye	2.75238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	289.81
PM7_COSMO_Volue_cubic_ang	355.04
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	2.252520140466846
OPENEYE_Name	(2~{S})-2-amino-~{N}-hexyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCC)N
Canonical_SMILES	CCCCCCNC(=O)[C@H](Cc1ccccc1)N
InChI	1/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H24N2O/c1-2-3-4-8-11-17-15(18)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3,(H,17,18)/t14-/m0/s1
AuxInfo	1/1/N:8,10,11,12,1,2,3,13,4,5,14,9,6,15,7,16,17,18/E:(6,7)(9,10)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s7s9;s15;s7s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-7.5,4.8764,0;0,3.0104,0;-6.5,4.8764,0;-5.5,4.8764,0;-4.5,4.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;1,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.5,5.3764,0;-7.5,4.3764,0;-8,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-6.5,4.3764,0;-6.5,5.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;-2.5,5.3764,0;0,4.5104,0;1.25,3.5774,0;1.25,4.4434,0;-1.25,5.3094,0;
Duplicates	CHEMBL5195214_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195214_p0.sdf