CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187930 (2529872)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey NWOAWPYSTZJWRK-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

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 3

logP 3.367

PSA 70.23

MR 90.6536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.28533

PM7_Total_Energy_ev -3643.41039

PM7_Electronic_Energy_ev -25949.56705

PM7_Dipole_Debye 4.73129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 364.66

PM7_COSMO_Volue_cubic_ang 393.35

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.6955583194477506

OPENEYE_Name 2-phenyl-~{N}-[4-(propylaminocarbamoyl)phenyl]acetamide

SMILES c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(=O)NNCCC

Canonical_SMILES CCCNNC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1

InChI 1/C18H21N3O2/c1-2-12-19-21-18(23)15-8-10-16(11-9-15)20-17(22)13-14-6-4-3-5-7-14/h3-11,19H,2,12-13H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C18H21N3O2/c1-2-12-19-21-18(23)15-8-10-16(11-9-15)20-17(22)13-14-6-4-3-5-7-14/h3-11,19H,2,12-13H2,1H3,(H,20,22)(H,21,23)

AuxInfo 1/1/N:15,17,1,2,3,6,7,4,5,8,9,18,16,11,10,12,14,13,21,19,20,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11s14;s15;s17;s12s14;s13;s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;0,2.0104,0;-.866,5.5104,0;-.866,8.5208,0;0,4.0104,0;2.5981,11.5208,0;0,3.0104,0;1.7321,11.0208,0;.866,10.5208,0;-.866,4.5104,0;0,9.0208,0;0,10.0208,0;-1.7321,9.0208,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;2.8481,11.0878,0;2.3481,11.9538,0;3.0311,11.7708,0;-.5,3.0104,0;.5,3.0104,0;1.4821,11.4538,0;1.9821,10.5878,0;.616,10.9538,0;1.116,10.0878,0;-1.299,4.2604,0;.433,8.7708,0;-.433,10.2708,0;

Duplicates CHEMBL5187930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	NWOAWPYSTZJWRK-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
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	3
logP	3.367
PSA	70.23
MR	90.6536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.28533
PM7_Total_Energy_ev	-3643.41039
PM7_Electronic_Energy_ev	-25949.56705
PM7_Dipole_Debye	4.73129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	364.66
PM7_COSMO_Volue_cubic_ang	393.35
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.6955583194477506
OPENEYE_Name	2-phenyl-~{N}-[4-(propylaminocarbamoyl)phenyl]acetamide
SMILES	c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(=O)NNCCC
Canonical_SMILES	CCCNNC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1
InChI	1/C18H21N3O2/c1-2-12-19-21-18(23)15-8-10-16(11-9-15)20-17(22)13-14-6-4-3-5-7-14/h3-11,19H,2,12-13H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C18H21N3O2/c1-2-12-19-21-18(23)15-8-10-16(11-9-15)20-17(22)13-14-6-4-3-5-7-14/h3-11,19H,2,12-13H2,1H3,(H,20,22)(H,21,23)
AuxInfo	1/1/N:15,17,1,2,3,6,7,4,5,8,9,18,16,11,10,12,14,13,21,19,20,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11s14;s15;s17;s12s14;s13;s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;0,2.0104,0;-.866,5.5104,0;-.866,8.5208,0;0,4.0104,0;2.5981,11.5208,0;0,3.0104,0;1.7321,11.0208,0;.866,10.5208,0;-.866,4.5104,0;0,9.0208,0;0,10.0208,0;-1.7321,9.0208,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;2.8481,11.0878,0;2.3481,11.9538,0;3.0311,11.7708,0;-.5,3.0104,0;.5,3.0104,0;1.4821,11.4538,0;1.9821,10.5878,0;.616,10.9538,0;1.116,10.0878,0;-1.299,4.2604,0;.433,8.7708,0;-.433,10.2708,0;
Duplicates	CHEMBL5187930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187930.sdf