CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108727_s0_p0_t1 (9348)

Formula C₂₀H₂₆N₃O₂

MW 340.44

InChIKey DNCHCTMVAWUDIV-YKFYIKPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.4581

PSA 88.2

MR 101.807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.76294

PM7_Total_Energy_ev -3950.72861

PM7_Electronic_Energy_ev -30307.36157

PM7_Dipole_Debye 11.32688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.384

PM7_LUMO_Energy_ev -4.254

PM7_COSMO_Area_square_ang 401.16

PM7_COSMO_Volue_cubic_ang 432.41

PM7_Electron_Affinity_ev 4.254

PM7_Ionization_Energy_ev 11.384

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -7.819

PM7_Electronigativity_ev 7.819

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 8.574580785413744

OPENEYE_Name (~{E})-[amino-[(4-ethoxybenzoyl)amino]methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)N/C(=[NH]/CCCCc1ccccc1)/N

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)/p+1/fC20H26N3O2/h22-23H,21H2/q+1

InChI_3D 1S/C20H26N3O2/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/h3-5,8-9,11-14,22H,2,6-7,10,15,21H2,1H3,(H,23,24)/b22-20+

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:51nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s16;s17;s18;s15;s14;s13s14;w14s19;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;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,2.0104,0;0,12.0208,0;0,9.0104,0;-.866,7.5104,0;-1.7321,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-.866,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;.866,8.5104,0;0,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,11.7618,0;1.3012,11.7618,0;-1.9821,13.5878,0;-1.4821,14.4538,0;-2.1651,14.2708,0;-.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;-.616,13.9538,0;-1.116,13.0878,0;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL108727_s0_p0_t1;CHEMBL108727_s0_p7_t0;CHEMBL108727_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.sdf

Formula	C₂₀H₂₆N₃O₂
MW	340.44
InChIKey	DNCHCTMVAWUDIV-YKFYIKPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.4581
PSA	88.2
MR	101.807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.76294
PM7_Total_Energy_ev	-3950.72861
PM7_Electronic_Energy_ev	-30307.36157
PM7_Dipole_Debye	11.32688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.384
PM7_LUMO_Energy_ev	-4.254
PM7_COSMO_Area_square_ang	401.16
PM7_COSMO_Volue_cubic_ang	432.41
PM7_Electron_Affinity_ev	4.254
PM7_Ionization_Energy_ev	11.384
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-7.819
PM7_Electronigativity_ev	7.819
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	8.574580785413744
OPENEYE_Name	(~{E})-[amino-[(4-ethoxybenzoyl)amino]methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(cc2)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)N/C(=[NH]/CCCCc1ccccc1)/N
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)/p+1/fC20H26N3O2/h22-23H,21H2/q+1
InChI_3D	1S/C20H26N3O2/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/h3-5,8-9,11-14,22H,2,6-7,10,15,21H2,1H3,(H,23,24)/b22-20+
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:51nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s16;s17;s18;s15;s14;s13s14;w14s19;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;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,2.0104,0;0,12.0208,0;0,9.0104,0;-.866,7.5104,0;-1.7321,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-.866,13.5208,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;.866,8.5104,0;0,13.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,11.7618,0;1.3012,11.7618,0;-1.9821,13.5878,0;-1.4821,14.4538,0;-2.1651,14.2708,0;-.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;-.616,13.9538,0;-1.116,13.0878,0;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL108727_s0_p0_t1;CHEMBL108727_s0_p7_t0;CHEMBL108727_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108727_s0_p0_t1.sdf