CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188222_p7 (2530180)

Formula C₂₁H₂₇N₄O₄

MW 399.47

InChIKey WWYVWVYZAZHMKH-FIRQRXSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.0588

PSA 83.08

MR 112.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.4013

PM7_Total_Energy_ev -4859.37821

PM7_Electronic_Energy_ev -38367.70988

PM7_Dipole_Debye 39.92888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.547

PM7_LUMO_Energy_ev -4.467

PM7_COSMO_Area_square_ang 439.91

PM7_COSMO_Volue_cubic_ang 484.08

PM7_Electron_Affinity_ev 4.467

PM7_Ionization_Energy_ev 10.547

PM7_Energy_Gap_ev 6.08

PM7_Global_Hardness_ev 3.04

PM7_Global_Softness_ev 0.32894736842105265

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.76

PM7_Electrophilicity_ev 9.268922532894736

OPENEYE_Name dimethyl-[2-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]ammonium

SMILES c1cc(ccc1c2nc(on2)c3cc(c(c(c3)OC)OC)OC)NCC[NH+](C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1onc(n1)c1ccc(cc1)NCC[NH+](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/p+1/fC21H27N4O4/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.2168,-5.5786,0;2.0429,-6.3943,0;-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;.4207,-5.1221,0;.0128,-6.0352,0;-.2398,-5.3747,0;2.2468,-5.9378,0;2.4994,-6.5982,0;1.839,-6.8509,0;-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;.9259,-6.443,0;

Duplicates CHEMBL5188222_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.sdf

Formula	C₂₁H₂₇N₄O₄
MW	399.47
InChIKey	WWYVWVYZAZHMKH-FIRQRXSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.0588
PSA	83.08
MR	112.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.4013
PM7_Total_Energy_ev	-4859.37821
PM7_Electronic_Energy_ev	-38367.70988
PM7_Dipole_Debye	39.92888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.547
PM7_LUMO_Energy_ev	-4.467
PM7_COSMO_Area_square_ang	439.91
PM7_COSMO_Volue_cubic_ang	484.08
PM7_Electron_Affinity_ev	4.467
PM7_Ionization_Energy_ev	10.547
PM7_Energy_Gap_ev	6.08
PM7_Global_Hardness_ev	3.04
PM7_Global_Softness_ev	0.32894736842105265
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.76
PM7_Electrophilicity_ev	9.268922532894736
OPENEYE_Name	dimethyl-[2-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]ammonium
SMILES	c1cc(ccc1c2nc(on2)c3cc(c(c(c3)OC)OC)OC)NCC[NH+](C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1onc(n1)c1ccc(cc1)NCC[NH+](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/p+1/fC21H27N4O4/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.2168,-5.5786,0;2.0429,-6.3943,0;-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;.4207,-5.1221,0;.0128,-6.0352,0;-.2398,-5.3747,0;2.2468,-5.9378,0;2.4994,-6.5982,0;1.839,-6.8509,0;-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;.9259,-6.443,0;
Duplicates	CHEMBL5188222_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188222_p7.sdf