CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188222_p0 (2530179)

Formula C₂₁H₂₆N₄O₄

MW 398.46

InChIKey WWYVWVYZAZHMKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.4759

PSA 81.88

MR 111.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.07228

PM7_Total_Energy_ev -4852.62253

PM7_Electronic_Energy_ev -38008.56431

PM7_Dipole_Debye 3.14115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 437.06

PM7_COSMO_Volue_cubic_ang 479.55

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 2.938732246476927

OPENEYE_Name ~{N}',~{N}'-dimethyl-~{N}-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diamine

SMILES c1cc(ccc1c2nc(on2)c3cc(c(c(c3)OC)OC)OC)NCCN(C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1onc(n1)c1ccc(cc1)NCCN(C)C

InChI 1/C21H26N4O4/c1-25(2)11-10-22-16-8-6-14(7-9-16)20-23-21(29-24-20)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-9,12-13,22H,10-11H2,1-5H3

InChI_3D 1S/C21H26N4O4/c1-25(2)11-10-22-16-8-6-14(7-9-16)20-23-21(29-24-20)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-9,12-13,22H,10-11H2,1-5H3

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,20,21,5,6,7,8,9,10,11,12,13,14,24,22,23,25,27,28,29,26/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8;;;;;;;s20;s13d14;d13;s9s20;s15s16s21;s14s23;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;-2.4647,2.2391,0;-3.0001,.5888,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-3.9563,.899,0;-4.1714,1.8809,0;;-1.308,.9518,0;.1352,-6.0898,0;1.7166,-6.7962,0;-2.8814,4.1953,0;-5.6492,.5332,0;-5.3309,3.1676,0;1.9455,-4.1604,0;1.5377,-5.0734,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;1.1298,-5.9865,0;-.5007,1.5426,0;-3.6262,3.528,0;-4.6972,.2274,0;-5.1226,2.1895,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-2.0927,2.5733,0;-2.8953,.0999,0;.0835,-5.5925,0;.1868,-6.5871,0;-.3621,-6.1415,0;1.3118,-7.0896,0;2.01,-7.2011,0;2.1215,-6.5028,0;-3.215,4.5677,0;-2.5478,3.8228,0;-2.509,4.5289,0;-5.4963,1.0093,0;-5.8022,.0572,0;-6.1253,.6861,0;-4.8419,3.2717,0;-5.4351,3.6566,0;-5.82,3.0634,0;2.402,-4.3643,0;1.489,-3.9565,0;1.0811,-4.8695,0;1.9942,-5.2774,0;2.8507,-3.1957,0;

Duplicates CHEMBL5188222_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.sdf

Formula	C₂₁H₂₆N₄O₄
MW	398.46
InChIKey	WWYVWVYZAZHMKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.4759
PSA	81.88
MR	111.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.07228
PM7_Total_Energy_ev	-4852.62253
PM7_Electronic_Energy_ev	-38008.56431
PM7_Dipole_Debye	3.14115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	437.06
PM7_COSMO_Volue_cubic_ang	479.55
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	2.938732246476927
OPENEYE_Name	~{N}',~{N}'-dimethyl-~{N}-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diamine
SMILES	c1cc(ccc1c2nc(on2)c3cc(c(c(c3)OC)OC)OC)NCCN(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1onc(n1)c1ccc(cc1)NCCN(C)C
InChI	1/C21H26N4O4/c1-25(2)11-10-22-16-8-6-14(7-9-16)20-23-21(29-24-20)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-9,12-13,22H,10-11H2,1-5H3
InChI_3D	1S/C21H26N4O4/c1-25(2)11-10-22-16-8-6-14(7-9-16)20-23-21(29-24-20)15-12-17(26-3)19(28-5)18(13-15)27-4/h6-9,12-13,22H,10-11H2,1-5H3
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,20,21,5,6,7,8,9,10,11,12,13,14,24,22,23,25,27,28,29,26/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8;;;;;;;s20;s13d14;d13;s9s20;s15s16s21;s14s23;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;-2.4647,2.2391,0;-3.0001,.5888,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-3.9563,.899,0;-4.1714,1.8809,0;;-1.308,.9518,0;.1352,-6.0898,0;1.7166,-6.7962,0;-2.8814,4.1953,0;-5.6492,.5332,0;-5.3309,3.1676,0;1.9455,-4.1604,0;1.5377,-5.0734,0;-1.0015,0,0;.3118,.9518,0;2.3533,-3.2473,0;1.1298,-5.9865,0;-.5007,1.5426,0;-3.6262,3.528,0;-4.6972,.2274,0;-5.1226,2.1895,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-2.0927,2.5733,0;-2.8953,.0999,0;.0835,-5.5925,0;.1868,-6.5871,0;-.3621,-6.1415,0;1.3118,-7.0896,0;2.01,-7.2011,0;2.1215,-6.5028,0;-3.215,4.5677,0;-2.5478,3.8228,0;-2.509,4.5289,0;-5.4963,1.0093,0;-5.8022,.0572,0;-6.1253,.6861,0;-4.8419,3.2717,0;-5.4351,3.6566,0;-5.82,3.0634,0;2.402,-4.3643,0;1.489,-3.9565,0;1.0811,-4.8695,0;1.9942,-5.2774,0;2.8507,-3.1957,0;
Duplicates	CHEMBL5188222_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p0.sdf