CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112211 (13371)

Formula C₁₆H₂₂N₂O₃

MW 290.36

InChIKey QXLCVRBODZVSGV-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.7447

PSA 75.27

MR 82.4124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.11397

PM7_Total_Energy_ev -3521.428

PM7_Electronic_Energy_ev -22830.77494

PM7_Dipole_Debye 4.63826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 355.03

PM7_COSMO_Volue_cubic_ang 369.27

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.6017772844878277

OPENEYE_Name ~{N}-methyl-2-oxo-~{N}'-phenyl-nonanediamide

SMILES c1ccc(cc1)NC(=O)CCCCCCC(=O)C(=O)NC

Canonical_SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1

InChI 1/C16H22N2O3/c1-17-16(21)14(19)11-7-2-3-8-12-15(20)18-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,17,21)(H,18,20)/f/h17-18H

InChI_3D 1S/C16H22N2O3/c1-17-16(21)14(19)11-7-2-3-8-12-15(20)18-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,17,21)(H,18,20)

AuxInfo 1/1/N:10,15,16,1,2,3,13,14,4,5,11,12,6,7,9,8,18,17,19,21,20/E:(5,6)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s7;s9;s11;s12;s13;s14s15;s6s9;s8s10;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,10.5104,0;0,11.0104,0;-.866,3.5104,0;.866,12.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;0,3.0104,0;0,12.0104,0;-1.7321,11.0104,0;.866,10.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,12.9434,0;1.116,12.0774,0;1.299,12.7604,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,3.2604,0;-.433,12.2604,0;

Duplicates CHEMBL112211

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.sdf

Formula	C₁₆H₂₂N₂O₃
MW	290.36
InChIKey	QXLCVRBODZVSGV-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.7447
PSA	75.27
MR	82.4124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.11397
PM7_Total_Energy_ev	-3521.428
PM7_Electronic_Energy_ev	-22830.77494
PM7_Dipole_Debye	4.63826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	355.03
PM7_COSMO_Volue_cubic_ang	369.27
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.6017772844878277
OPENEYE_Name	~{N}-methyl-2-oxo-~{N}'-phenyl-nonanediamide
SMILES	c1ccc(cc1)NC(=O)CCCCCCC(=O)C(=O)NC
Canonical_SMILES	CNC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1
InChI	1/C16H22N2O3/c1-17-16(21)14(19)11-7-2-3-8-12-15(20)18-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,17,21)(H,18,20)/f/h17-18H
InChI_3D	1S/C16H22N2O3/c1-17-16(21)14(19)11-7-2-3-8-12-15(20)18-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,17,21)(H,18,20)
AuxInfo	1/1/N:10,15,16,1,2,3,13,14,4,5,11,12,6,7,9,8,18,17,19,21,20/E:(5,6)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s7;s9;s11;s12;s13;s14s15;s6s9;s8s10;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,10.5104,0;0,11.0104,0;-.866,3.5104,0;.866,12.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;0,3.0104,0;0,12.0104,0;-1.7321,11.0104,0;.866,10.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,12.9434,0;1.116,12.0774,0;1.299,12.7604,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,3.2604,0;-.433,12.2604,0;
Duplicates	CHEMBL112211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112211.sdf