CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185620_p0 (2527419)

Formula C₁₇H₂₈N₂O

MW 276.42

InChIKey CLQLPIIXXJSWSB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 9

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 3.95

logP 4.1243

PSA 55.12

MR 85.1871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.12904

PM7_Total_Energy_ev -3134.88862

PM7_Electronic_Energy_ev -24701.92021

PM7_Dipole_Debye 2.73522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 327.12

PM7_COSMO_Volue_cubic_ang 398.46

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.247235130111524

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

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

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

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)/f/h19H

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)/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:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-7.7942,1.5104,0;0,3.0104,0;-6.9282,2.0104,0;-6.0622,2.5104,0;-5.1962,3.0104,0;-4.3301,3.5104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;1,4.0104,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0442,1.9434,0;-7.5442,1.0774,0;-8.2272,1.2604,0;-.5,3.0104,0;.5,3.0104,0;-6.6782,1.5774,0;-7.1782,2.4434,0;-5.8122,2.0774,0;-6.3122,2.9434,0;-4.9462,2.5774,0;-5.4462,3.4434,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-2.3481,4.0774,0;-2.8481,4.9434,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;-.866,6.0104,0;

Duplicates CHEMBL5185620_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.sdf

Formula	C₁₇H₂₈N₂O
MW	276.42
InChIKey	CLQLPIIXXJSWSB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	9
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	3.95
logP	4.1243
PSA	55.12
MR	85.1871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.12904
PM7_Total_Energy_ev	-3134.88862
PM7_Electronic_Energy_ev	-24701.92021
PM7_Dipole_Debye	2.73522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	327.12
PM7_COSMO_Volue_cubic_ang	398.46
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.247235130111524
OPENEYE_Name	(2~{S})-2-amino-~{N}-octyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCCCC)N
Canonical_SMILES	CCCCCCCCNC(=O)[C@H](Cc1ccccc1)N
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)/f/h19H
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)/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:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-7.7942,1.5104,0;0,3.0104,0;-6.9282,2.0104,0;-6.0622,2.5104,0;-5.1962,3.0104,0;-4.3301,3.5104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;1,4.0104,0;-.866,5.5104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0442,1.9434,0;-7.5442,1.0774,0;-8.2272,1.2604,0;-.5,3.0104,0;.5,3.0104,0;-6.6782,1.5774,0;-7.1782,2.4434,0;-5.8122,2.0774,0;-6.3122,2.9434,0;-4.9462,2.5774,0;-5.4462,3.4434,0;-4.0801,3.0774,0;-4.5801,3.9434,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-2.3481,4.0774,0;-2.8481,4.9434,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;-.866,6.0104,0;
Duplicates	CHEMBL5185620_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185620_p0.sdf