CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185620_p7 (2527420)

Formula C₁₇H₂₉N₂O

MW 277.43

InChIKey CLQLPIIXXJSWSB-JUQVZROBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 2.7072

PSA 56.74

MR 86.4448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.58978

PM7_Total_Energy_ev -3141.98795

PM7_Electronic_Energy_ev -24813.2588

PM7_Dipole_Debye 17.49387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.822

PM7_LUMO_Energy_ev -3.847

PM7_COSMO_Area_square_ang 332.98

PM7_COSMO_Volue_cubic_ang 394.01

PM7_Electron_Affinity_ev 3.847

PM7_Ionization_Energy_ev 12.822

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -8.3345

PM7_Electronigativity_ev 8.3345

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 7.73970922005571

OPENEYE_Name [(1~{S})-1-benzyl-2-(octylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C17H28N2O/c1-2-3-4-5-6-10-13-19-17(20)16(18)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3,(H,19,20)/p+1/fC17H29N2O/h18-19H/q+1

InChI_3D 1S/C17H28N2O/c1-2-3-4-5-6-10-13-19-17(20)16(18)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3,(H,19,20)/p+1/t16-/m0/s1

AuxInfo 1/1/N:8,10,11,12,13,14,1,2,3,15,4,5,16,9,6,17,7,18,19,20/E:(8,9)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s7s9;s17;s7s16;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-9.5,4.8764,0;0,3.0104,0;-8.5,4.8764,0;-7.5,4.8764,0;-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;0,5.0104,0;-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;-9.5,5.3764,0;-9.5,4.3764,0;-10,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-8.5,4.3764,0;-8.5,5.3764,0;-7.5,4.3764,0;-7.5,5.3764,0;-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;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;0,5.5104,0;

Duplicates CHEMBL5185620_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.sdf

Formula	C₁₇H₂₉N₂O
MW	277.43
InChIKey	CLQLPIIXXJSWSB-JUQVZROBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	2.7072
PSA	56.74
MR	86.4448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.58978
PM7_Total_Energy_ev	-3141.98795
PM7_Electronic_Energy_ev	-24813.2588
PM7_Dipole_Debye	17.49387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.822
PM7_LUMO_Energy_ev	-3.847
PM7_COSMO_Area_square_ang	332.98
PM7_COSMO_Volue_cubic_ang	394.01
PM7_Electron_Affinity_ev	3.847
PM7_Ionization_Energy_ev	12.822
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-8.3345
PM7_Electronigativity_ev	8.3345
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	7.73970922005571
OPENEYE_Name	[(1~{S})-1-benzyl-2-(octylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C17H28N2O/c1-2-3-4-5-6-10-13-19-17(20)16(18)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3,(H,19,20)/p+1/fC17H29N2O/h18-19H/q+1
InChI_3D	1S/C17H28N2O/c1-2-3-4-5-6-10-13-19-17(20)16(18)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3,(H,19,20)/p+1/t16-/m0/s1
AuxInfo	1/1/N:8,10,11,12,13,14,1,2,3,15,4,5,16,9,6,17,7,18,19,20/E:(8,9)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s7s9;s17;s7s16;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-9.5,4.8764,0;0,3.0104,0;-8.5,4.8764,0;-7.5,4.8764,0;-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;0,5.0104,0;-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;-9.5,5.3764,0;-9.5,4.3764,0;-10,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-8.5,4.3764,0;-8.5,5.3764,0;-7.5,4.3764,0;-7.5,5.3764,0;-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;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;0,5.5104,0;
Duplicates	CHEMBL5185620_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p7.sdf