CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199389_p7 (2542345)

Formula C₁₈H₂₁N₄O

MW 309.39

InChIKey VYDNJJPCRBUZJI-SISYQRBXNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.033

PSA 55.39

MR 93.0504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.13232

PM7_Total_Energy_ev -3525.08389

PM7_Electronic_Energy_ev -25237.91898

PM7_Dipole_Debye 33.28609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev -4.487

PM7_COSMO_Area_square_ang 361.42

PM7_COSMO_Volue_cubic_ang 389.28

PM7_Electron_Affinity_ev 4.487

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 6.345

PM7_Global_Hardness_ev 3.1725

PM7_Global_Softness_ev 0.31520882584712373

PM7_Chemical_Potential_ev -7.6595

PM7_Electronigativity_ev 7.6595

PM7_Back_Donation_Energy_ev -0.793125

PM7_Electrophilicity_ev 9.246326280535856

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

SMILES c1ccc(cc1)c2nc(no2)c3ccc(cc3)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1ccc(cc1)c1noc(n1)c1ccccc1)C

InChI 1/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3/p+1/fC18H21N4O/h22H/q+1

InChI_3D 1S/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,21,19,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11;;;;s17;s13d14;d13;s12s17;s15s16s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;;-1.308,.9518,0;.2168,-5.5786,0;2.0429,-6.3943,0;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;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;.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;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 CHEMBL5199389_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.sdf

Formula	C₁₈H₂₁N₄O
MW	309.39
InChIKey	VYDNJJPCRBUZJI-SISYQRBXNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.033
PSA	55.39
MR	93.0504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.13232
PM7_Total_Energy_ev	-3525.08389
PM7_Electronic_Energy_ev	-25237.91898
PM7_Dipole_Debye	33.28609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	-4.487
PM7_COSMO_Area_square_ang	361.42
PM7_COSMO_Volue_cubic_ang	389.28
PM7_Electron_Affinity_ev	4.487
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	6.345
PM7_Global_Hardness_ev	3.1725
PM7_Global_Softness_ev	0.31520882584712373
PM7_Chemical_Potential_ev	-7.6595
PM7_Electronigativity_ev	7.6595
PM7_Back_Donation_Energy_ev	-0.793125
PM7_Electrophilicity_ev	9.246326280535856
OPENEYE_Name	dimethyl-[2-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)anilino]ethyl]ammonium
SMILES	c1ccc(cc1)c2nc(no2)c3ccc(cc3)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1ccc(cc1)c1noc(n1)c1ccccc1)C
InChI	1/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3/p+1/fC18H21N4O/h22H/q+1
InChI_3D	1S/C18H20N4O/c1-22(2)13-12-19-16-10-8-14(9-11-16)17-20-18(23-21-17)15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,21,19,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11;;;;s17;s13d14;d13;s12s17;s15s16s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;-2.4744,2.2423,0;-3.0098,.592,0;.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;;-1.308,.9518,0;.2168,-5.5786,0;2.0429,-6.3943,0;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;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;-2.1039,2.5781,0;-2.9071,.1026,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;.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;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	CHEMBL5199389_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199389_p7.sdf