CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189077_p0 (2531108)

Formula C₁₉H₃₂N₂O

MW 304.47

InChIKey IBNTYEPEBCIFHD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 11

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 4.94

logP 4.9045

PSA 55.12

MR 94.8011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.23428

PM7_Total_Energy_ev -3434.81111

PM7_Electronic_Energy_ev -28126.60165

PM7_Dipole_Debye 2.72956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 367.15

PM7_COSMO_Volue_cubic_ang 440.29

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 2.244595379452762

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

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

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

InChI 1/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/t18-/m0/s1

AuxInfo 1/1/N:8,10,11,12,13,14,15,16,1,2,3,17,4,5,18,9,6,19,7,20,21,22/E:(10,11)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s7s9;s19;s7s18;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;s17;s18;s18;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-9.5263,.5104,0;0,3.0104,0;-8.6603,1.0104,0;-7.7942,1.5104,0;-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;-9.7763,.9434,0;-9.2763,.0774,0;-9.9593,.2604,0;-.5,3.0104,0;.5,3.0104,0;-8.4103,.5774,0;-8.9103,1.4434,0;-7.5442,1.0774,0;-8.0442,1.9434,0;-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 CHEMBL5189077_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.sdf

Formula	C₁₉H₃₂N₂O
MW	304.47
InChIKey	IBNTYEPEBCIFHD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	11
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	4.94
logP	4.9045
PSA	55.12
MR	94.8011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.23428
PM7_Total_Energy_ev	-3434.81111
PM7_Electronic_Energy_ev	-28126.60165
PM7_Dipole_Debye	2.72956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	367.15
PM7_COSMO_Volue_cubic_ang	440.29
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	2.244595379452762
OPENEYE_Name	(2~{S})-2-amino-~{N}-decyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)N
InChI	1/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/t18-/m0/s1
AuxInfo	1/1/N:8,10,11,12,13,14,15,16,1,2,3,17,4,5,18,9,6,19,7,20,21,22/E:(10,11)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s7s9;s19;s7s18;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;s17;s18;s18;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-9.5263,.5104,0;0,3.0104,0;-8.6603,1.0104,0;-7.7942,1.5104,0;-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;-9.7763,.9434,0;-9.2763,.0774,0;-9.9593,.2604,0;-.5,3.0104,0;.5,3.0104,0;-8.4103,.5774,0;-8.9103,1.4434,0;-7.5442,1.0774,0;-8.0442,1.9434,0;-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	CHEMBL5189077_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p0.sdf