CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199168_p7 (2542118)

Formula C₁₈H₂₃N₄O₂

MW 327.41

InChIKey BEAPHTDXHKZLLC-JFVJWBMENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.9046

PSA 68.38

MR 96.1604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.74092

PM7_Total_Energy_ev -3847.75153

PM7_Electronic_Energy_ev -31581.00796

PM7_Dipole_Debye 9.96468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -4.354

PM7_COSMO_Area_square_ang 329.63

PM7_COSMO_Volue_cubic_ang 405.43

PM7_Electron_Affinity_ev 4.354

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 8.880051063829788

OPENEYE_Name 3-(1~{H}-indol-3-ylmethyl)-5-[(4-methoxypiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH+]4CCC(CC4)OC

Canonical_SMILES CO[C@@H]1CC[N@H+](CC1)Cc1onc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3/p+1/fC18H23N4O2/h22H/q+1

InChI_3D 1S/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,17,5,18,7,15,6,8,9,10,21,19,20,22,24,23/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;s11s12;;s7s9;s10;s9d10;d9;s5s8;s13s14s18;s10s20;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;6.014,-6.8135,0;7.6977,-6.3944,0;5.7713,-5.8381,0;7.4549,-5.419,0;6.976,-7.0867,0;9.1986,-8.7062,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;6.4904,-5.1359,0;3.3131,-3.8365,0;8.3904,-8.1173,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9625,-7.3108,0;5.5153,-6.8487,0;8.1547,-6.1917,0;7.9763,-6.8096,0;5.3148,-6.0422,0;5.4902,-5.4245,0;7.5093,-4.922,0;7.9538,-5.3853,0;6.7571,-7.5363,0;9.4931,-8.3021,0;9.6027,-9.0006,0;8.9042,-9.1103,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;6.7107,-4.687,0;

Duplicates CHEMBL5199168_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.sdf

Formula	C₁₈H₂₃N₄O₂
MW	327.41
InChIKey	BEAPHTDXHKZLLC-JFVJWBMENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.9046
PSA	68.38
MR	96.1604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.74092
PM7_Total_Energy_ev	-3847.75153
PM7_Electronic_Energy_ev	-31581.00796
PM7_Dipole_Debye	9.96468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-4.354
PM7_COSMO_Area_square_ang	329.63
PM7_COSMO_Volue_cubic_ang	405.43
PM7_Electron_Affinity_ev	4.354
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	8.880051063829788
OPENEYE_Name	3-(1~{H}-indol-3-ylmethyl)-5-[(4-methoxypiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH+]4CCC(CC4)OC
Canonical_SMILES	CO[C@@H]1CC[N@H+](CC1)Cc1onc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3/p+1/fC18H23N4O2/h22H/q+1
InChI_3D	1S/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,17,5,18,7,15,6,8,9,10,21,19,20,22,24,23/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;s11s12;;s7s9;s10;s9d10;d9;s5s8;s13s14s18;s10s20;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;6.014,-6.8135,0;7.6977,-6.3944,0;5.7713,-5.8381,0;7.4549,-5.419,0;6.976,-7.0867,0;9.1986,-8.7062,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;6.4904,-5.1359,0;3.3131,-3.8365,0;8.3904,-8.1173,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9625,-7.3108,0;5.5153,-6.8487,0;8.1547,-6.1917,0;7.9763,-6.8096,0;5.3148,-6.0422,0;5.4902,-5.4245,0;7.5093,-4.922,0;7.9538,-5.3853,0;6.7571,-7.5363,0;9.4931,-8.3021,0;9.6027,-9.0006,0;8.9042,-9.1103,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;6.7107,-4.687,0;
Duplicates	CHEMBL5199168_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p7.sdf