CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192934 (2535382)

Formula C₁₃H₁₉N₃O₂

MW 249.31

InChIKey QMLSCDHUEHLYOU-LUXCBXFANA-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 6

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 1.84

logP 2.5343

PSA 70.23

MR 70.9736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.38116

PM7_Total_Energy_ev -3002.70737

PM7_Electronic_Energy_ev -19031.06413

PM7_Dipole_Debye 3.78078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 306.08

PM7_COSMO_Volue_cubic_ang 315.21

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.7714296902918405

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

SMILES c1cc(ccc1C(=O)NNCCCC)NC(=O)C

Canonical_SMILES CCCCNNC(=O)c1ccc(cc1)NC(=O)C

InChI 1/C13H19N3O2/c1-3-4-9-14-16-13(18)11-5-7-12(8-6-11)15-10(2)17/h5-8,14H,3-4,9H2,1-2H3,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H19N3O2/c1-3-4-9-14-16-13(18)11-5-7-12(8-6-11)15-10(2)17/h5-8,14H,3-4,9H2,1-2H3,(H,15,17)(H,16,18)

AuxInfo 1/1/N:10,9,11,12,1,2,3,4,13,8,5,6,7,16,14,15,18,17/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;s12;s6s8;s7;s13s15;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;-.866,4.2604,0;-1.7321,3.7604,0;4.3301,-4.5,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;0,3.7604,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;4.5801,-4.067,0;4.0801,-4.933,0;4.7631,-4.75,0;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,4.0104,0;1.299,-1.25,0;.433,-2.75,0;

Duplicates CHEMBL5192934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.sdf

Formula	C₁₃H₁₉N₃O₂
MW	249.31
InChIKey	QMLSCDHUEHLYOU-LUXCBXFANA-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	6
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	1.84
logP	2.5343
PSA	70.23
MR	70.9736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.38116
PM7_Total_Energy_ev	-3002.70737
PM7_Electronic_Energy_ev	-19031.06413
PM7_Dipole_Debye	3.78078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	306.08
PM7_COSMO_Volue_cubic_ang	315.21
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.7714296902918405
OPENEYE_Name	~{N}-[4-(butylaminocarbamoyl)phenyl]acetamide
SMILES	c1cc(ccc1C(=O)NNCCCC)NC(=O)C
Canonical_SMILES	CCCCNNC(=O)c1ccc(cc1)NC(=O)C
InChI	1/C13H19N3O2/c1-3-4-9-14-16-13(18)11-5-7-12(8-6-11)15-10(2)17/h5-8,14H,3-4,9H2,1-2H3,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H19N3O2/c1-3-4-9-14-16-13(18)11-5-7-12(8-6-11)15-10(2)17/h5-8,14H,3-4,9H2,1-2H3,(H,15,17)(H,16,18)
AuxInfo	1/1/N:10,9,11,12,1,2,3,4,13,8,5,6,7,16,14,15,18,17/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s10;s11;s12;s6s8;s7;s13s15;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;-.866,4.2604,0;-1.7321,3.7604,0;4.3301,-4.5,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;0,3.7604,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;4.5801,-4.067,0;4.0801,-4.933,0;4.7631,-4.75,0;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.433,4.0104,0;1.299,-1.25,0;.433,-2.75,0;
Duplicates	CHEMBL5192934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192934.sdf