CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193180 (2535653)

Formula C₁₃H₁₉N₃O₂

MW 249.31

InChIKey JVRNNDPMTJKBTF-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.1398

PSA 70.23

MR 69.4356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.57683

PM7_Total_Energy_ev -3002.61748

PM7_Electronic_Energy_ev -19289.32284

PM7_Dipole_Debye 2.53927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 304.52

PM7_COSMO_Volue_cubic_ang 319.53

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.815316204139229

OPENEYE_Name ~{N}-[[4-(propylaminocarbamoyl)phenyl]methyl]acetamide

SMILES c1cc(ccc1C(=O)NNCCC)CNC(=O)C

Canonical_SMILES CCCNNC(=O)c1ccc(cc1)CNC(=O)C

InChI 1/C13H19N3O2/c1-3-8-15-16-13(18)12-6-4-11(5-7-12)9-14-10(2)17/h4-7,15H,3,8-9H2,1-2H3,(H,14,17)(H,16,18)/f/h14,16H

InChI_3D 1S/C13H19N3O2/c1-3-8-15-16-13(18)12-6-4-11(5-7-12)9-14-10(2)17/h4-7,15H,3,8-9H2,1-2H3,(H,14,17)(H,16,18)

AuxInfo 1/1/N:10,9,12,3,4,1,2,13,11,8,6,5,7,15,16,14,18,17/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s6;s10;s12;s7;s8s11;s13s14;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;.866,5.5104,0;3.4641,-4,0;0,3.0104,0;2.5981,-3.5,0;1.7321,-3,0;.866,-1.5,0;0,4.0104,0;.866,-2.5,0;-.866,-1.5,0;1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;3.7141,-3.567,0;3.2141,-4.433,0;3.8971,-4.25,0;.5,3.0104,0;-.5,3.0104,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;1.299,-1.25,0;-.433,4.2604,0;.433,-2.75,0;

Duplicates CHEMBL5193180

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.sdf

Formula	C₁₃H₁₉N₃O₂
MW	249.31
InChIKey	JVRNNDPMTJKBTF-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.1398
PSA	70.23
MR	69.4356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.57683
PM7_Total_Energy_ev	-3002.61748
PM7_Electronic_Energy_ev	-19289.32284
PM7_Dipole_Debye	2.53927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	304.52
PM7_COSMO_Volue_cubic_ang	319.53
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.815316204139229
OPENEYE_Name	~{N}-[[4-(propylaminocarbamoyl)phenyl]methyl]acetamide
SMILES	c1cc(ccc1C(=O)NNCCC)CNC(=O)C
Canonical_SMILES	CCCNNC(=O)c1ccc(cc1)CNC(=O)C
InChI	1/C13H19N3O2/c1-3-8-15-16-13(18)12-6-4-11(5-7-12)9-14-10(2)17/h4-7,15H,3,8-9H2,1-2H3,(H,14,17)(H,16,18)/f/h14,16H
InChI_3D	1S/C13H19N3O2/c1-3-8-15-16-13(18)12-6-4-11(5-7-12)9-14-10(2)17/h4-7,15H,3,8-9H2,1-2H3,(H,14,17)(H,16,18)
AuxInfo	1/1/N:10,9,12,3,4,1,2,13,11,8,6,5,7,15,16,14,18,17/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s6;s10;s12;s7;s8s11;s13s14;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;.866,5.5104,0;3.4641,-4,0;0,3.0104,0;2.5981,-3.5,0;1.7321,-3,0;.866,-1.5,0;0,4.0104,0;.866,-2.5,0;-.866,-1.5,0;1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;3.7141,-3.567,0;3.2141,-4.433,0;3.8971,-4.25,0;.5,3.0104,0;-.5,3.0104,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;1.299,-1.25,0;-.433,4.2604,0;.433,-2.75,0;
Duplicates	CHEMBL5193180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193180.sdf