CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109501_t1 (10206)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey DCLZTNVOIJVMEC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.49348

PSA 88.72

MR 111.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.96259

PM7_Total_Energy_ev -4142.00647

PM7_Electronic_Energy_ev -34997.4896

PM7_Dipole_Debye 7.78564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 378.08

PM7_COSMO_Volue_cubic_ang 454.87

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.6028670172802406

OPENEYE_Name (~{E})-[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-1-methyl-4-oxo-imidazolidin-2-ylidene]cyanamide

SMILES C(#N)N=C1NC(=O)C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)N1C

Canonical_SMILES CN1/C(=N/C#N)/NC(=O)/C/1=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/f/h23H

InChI_3D 1S/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/b15-10-

AuxInfo 1/1/N:12,13,14,15,16,17,18,2,3,11,1,4,5,6,8,7,9,10,19,20,21,24,22,23,26,25/E:(1,2,3,4,5,6)(8,9)(13,14)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;;;;;;;;s5s12s13s14;s6s15s16s17;t1;s9s10;s8s10s18;s1w10;d9;s7;s2;s3;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s26;/rC:3.0068,.5895,0;-2.9156,-1.433,0;-2.7319,.2923,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3987,0;-4.3281,-.4102,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-3.6916,-2.723,0;-5.3116,-1.5501,0;-5.0881,-2.9465,0;-3.219,1.7168,0;-5.0496,.9111,0;-4.5371,2.2292,0;1.5883,-.8097,0;-4.5016,-2.1365,0;-4.1343,1.314,0;3.7491,-.0806,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-6.0683,-.225,0;-2.7121,-1.8897,0;-2.4369,.696,0;-.3861,-1.2653,0;-3.3984,-2.318,0;-3.9848,-3.128,0;-3.2866,-3.0162,0;-5.6048,-1.9551,0;-5.0183,-1.1451,0;-5.7165,-1.2568,0;-5.493,-2.6533,0;-4.6831,-3.2397,0;-5.3813,-3.3515,0;-3.0176,1.2591,0;-3.4204,2.1744,0;-2.7614,1.9182,0;-4.8482,.4535,0;-5.251,1.3688,0;-5.5072,.7097,0;-4.0795,2.4306,0;-4.9948,2.0278,0;-4.7385,2.6869,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;.4999,2.0426,0;-6.3627,-.6291,0;

Duplicates CHEMBL109501_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	DCLZTNVOIJVMEC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.49348
PSA	88.72
MR	111.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.96259
PM7_Total_Energy_ev	-4142.00647
PM7_Electronic_Energy_ev	-34997.4896
PM7_Dipole_Debye	7.78564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	378.08
PM7_COSMO_Volue_cubic_ang	454.87
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.6028670172802406
OPENEYE_Name	(~{E})-[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-1-methyl-4-oxo-imidazolidin-2-ylidene]cyanamide
SMILES	C(#N)N=C1NC(=O)C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)N1C
Canonical_SMILES	CN1/C(=N/C#N)/NC(=O)/C/1=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/f/h23H
InChI_3D	1S/C20H26N4O2/c1-19(2,3)13-8-12(9-14(16(13)25)20(4,5)6)10-15-17(26)23-18(22-11-21)24(15)7/h8-10,25H,1-7H3,(H,22,23,26)/b15-10-
AuxInfo	1/1/N:12,13,14,15,16,17,18,2,3,11,1,4,5,6,8,7,9,10,19,20,21,24,22,23,26,25/E:(1,2,3,4,5,6)(8,9)(13,14)(19,20)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;;;;;;;;s5s12s13s14;s6s15s16s17;t1;s9s10;s8s10s18;s1w10;d9;s7;s2;s3;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s26;/rC:3.0068,.5895,0;-2.9156,-1.433,0;-2.7319,.2923,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3987,0;-4.3281,-.4102,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-3.6916,-2.723,0;-5.3116,-1.5501,0;-5.0881,-2.9465,0;-3.219,1.7168,0;-5.0496,.9111,0;-4.5371,2.2292,0;1.5883,-.8097,0;-4.5016,-2.1365,0;-4.1343,1.314,0;3.7491,-.0806,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-6.0683,-.225,0;-2.7121,-1.8897,0;-2.4369,.696,0;-.3861,-1.2653,0;-3.3984,-2.318,0;-3.9848,-3.128,0;-3.2866,-3.0162,0;-5.6048,-1.9551,0;-5.0183,-1.1451,0;-5.7165,-1.2568,0;-5.493,-2.6533,0;-4.6831,-3.2397,0;-5.3813,-3.3515,0;-3.0176,1.2591,0;-3.4204,2.1744,0;-2.7614,1.9182,0;-4.8482,.4535,0;-5.251,1.3688,0;-5.5072,.7097,0;-4.0795,2.4306,0;-4.9948,2.0278,0;-4.7385,2.6869,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;.4999,2.0426,0;-6.3627,-.6291,0;
Duplicates	CHEMBL109501_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109501_t1.sdf