CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108727_s0_p0_t0 (9347)

Formula C₂₀H₂₅N₃O₂

MW 339.44

InChIKey DNCHCTMVAWUDIV-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.2439

PSA 74.21

MR 100.845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.49495

PM7_Total_Energy_ev -3942.60765

PM7_Electronic_Energy_ev -28562.54166

PM7_Dipole_Debye 7.57983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 406.24

PM7_COSMO_Volue_cubic_ang 431.38

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.691592092689919

OPENEYE_Name 4-ethoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)NC(=N)NCCCCc1ccccc1

InChI 1/C20H25N3O2/c1-2-25-18-13-11-17(12-14-18)19(24)23-20(21)22-15-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3,(H3,21,22,23,24)/f/h21-23H

InChI_3D 1S/C20H25N3O2/c1-2-25-18-13-11-17(12-14-18)19(24)23-20(21)22-15-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3,(H3,21,22,23,24)

AuxInfo 1/1/N:15,20,1,2,3,17,18,6,7,16,4,5,8,9,19,11,10,12,13,14,21,23,22,24,25/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s16;s17;s18;s15;w14;s13s14;s14s19;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,10.5079,0;-.8646,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,11.5131,0;-.8646,11.5131,0;-1.7321,10.0104,0;0,2.0104,0;-1.7321,12.0208,0;-1.7321,9.0104,0;-.866,7.5104,0;-3.4641,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-2.5981,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-1.7321,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,10.2573,0;-.4319,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,11.7618,0;-.4308,11.7618,0;-3.7141,13.5878,0;-3.2141,14.4538,0;-3.8971,14.2708,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-2.3481,13.9538,0;-2.8481,13.0878,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL108727_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.sdf

Formula	C₂₀H₂₅N₃O₂
MW	339.44
InChIKey	DNCHCTMVAWUDIV-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.2439
PSA	74.21
MR	100.845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.49495
PM7_Total_Energy_ev	-3942.60765
PM7_Electronic_Energy_ev	-28562.54166
PM7_Dipole_Debye	7.57983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	406.24
PM7_COSMO_Volue_cubic_ang	431.38
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.691592092689919
OPENEYE_Name	4-ethoxy-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)NC(=N)NCCCCc1ccccc1
InChI	1/C20H25N3O2/c1-2-25-18-13-11-17(12-14-18)19(24)23-20(21)22-15-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3,(H3,21,22,23,24)/f/h21-23H
InChI_3D	1S/C20H25N3O2/c1-2-25-18-13-11-17(12-14-18)19(24)23-20(21)22-15-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3,(H3,21,22,23,24)
AuxInfo	1/1/N:15,20,1,2,3,17,18,6,7,16,4,5,8,9,19,11,10,12,13,14,21,23,22,24,25/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s16;s17;s18;s15;w14;s13s14;s14s19;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,10.5079,0;-.8646,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,11.5131,0;-.8646,11.5131,0;-1.7321,10.0104,0;0,2.0104,0;-1.7321,12.0208,0;-1.7321,9.0104,0;-.866,7.5104,0;-3.4641,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-2.5981,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-1.7321,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,10.2573,0;-.4319,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,11.7618,0;-.4308,11.7618,0;-3.7141,13.5878,0;-3.2141,14.4538,0;-3.8971,14.2708,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-2.3481,13.9538,0;-2.8481,13.0878,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL108727_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t0.sdf