CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185205 (2526968)

Formula C₂₀H₂₅N₃O₂

MW 339.44

InChIKey PWOJZVLZASVBIJ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

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 3.76

logP 4.1969

PSA 70.23

MR 99.6786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41021

PM7_Total_Energy_ev -3943.33805

PM7_Electronic_Energy_ev -28760.79294

PM7_Dipole_Debye 4.86421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 405.94

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.089143713115741

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

SMILES c1cc(ccc1c2ccc(cc2)CNC(=O)C)C(=O)NNCCCC

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

InChI 1/C20H25N3O2/c1-3-4-13-22-23-20(25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)14-21-15(2)24/h5-12,22H,3-4,13-14H2,1-2H3,(H,21,24)(H,23,25)/f/h21,23H

InChI_3D 1S/C20H25N3O2/c1-3-4-13-22-23-20(25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)14-21-15(2)24/h5-12,22H,3-4,13-14H2,1-2H3,(H,21,24)(H,23,25)

AuxInfo 1/1/N:16,15,18,19,7,8,3,4,1,2,5,6,20,17,14,12,10,9,11,13,22,23,21,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;s14;;s12;s16;s18;s19;s13;s14s17;s20s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-5.5104,0;-.866,-6.5104,0;-4.3301,6.5104,0;0,-4.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-5.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-.366,-6.5104,0;-1.366,-6.5104,0;-.866,-7.0104,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;-.5,-4.0104,0;.5,-4.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-1.299,3.2604,0;.433,-5.2604,0;-.433,4.7604,0;

Duplicates CHEMBL5185205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.sdf

Formula	C₂₀H₂₅N₃O₂
MW	339.44
InChIKey	PWOJZVLZASVBIJ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
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	3.76
logP	4.1969
PSA	70.23
MR	99.6786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41021
PM7_Total_Energy_ev	-3943.33805
PM7_Electronic_Energy_ev	-28760.79294
PM7_Dipole_Debye	4.86421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	405.94
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.089143713115741
OPENEYE_Name	~{N}-[[4-[4-(butylaminocarbamoyl)phenyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1c2ccc(cc2)CNC(=O)C)C(=O)NNCCCC
Canonical_SMILES	CCCCNNC(=O)c1ccc(cc1)c1ccc(cc1)CNC(=O)C
InChI	1/C20H25N3O2/c1-3-4-13-22-23-20(25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)14-21-15(2)24/h5-12,22H,3-4,13-14H2,1-2H3,(H,21,24)(H,23,25)/f/h21,23H
InChI_3D	1S/C20H25N3O2/c1-3-4-13-22-23-20(25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)14-21-15(2)24/h5-12,22H,3-4,13-14H2,1-2H3,(H,21,24)(H,23,25)
AuxInfo	1/1/N:16,15,18,19,7,8,3,4,1,2,5,6,20,17,14,12,10,9,11,13,22,23,21,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;s14;;s12;s16;s18;s19;s13;s14s17;s20s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-5.5104,0;-.866,-6.5104,0;-4.3301,6.5104,0;0,-4.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;0,-5.0104,0;-.866,4.5104,0;.866,3.5104,0;-1.7321,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-.366,-6.5104,0;-1.366,-6.5104,0;-.866,-7.0104,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;-.5,-4.0104,0;.5,-4.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-1.299,3.2604,0;.433,-5.2604,0;-.433,4.7604,0;
Duplicates	CHEMBL5185205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185205.sdf