CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194320_p7 (2536926)

Formula C₁₆H₂₂N₅O

MW 300.38

InChIKey BELQYVLCUKRCFE-ADXICHMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 0.7667

PSA 74.56

MR 86.7571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.09528

PM7_Total_Energy_ev -3479.16356

PM7_Electronic_Energy_ev -26243.85786

PM7_Dipole_Debye 9.36822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.863

PM7_LUMO_Energy_ev -4.432

PM7_COSMO_Area_square_ang 342.65

PM7_COSMO_Volue_cubic_ang 378.67

PM7_Electron_Affinity_ev 4.432

PM7_Ionization_Energy_ev 10.863

PM7_Energy_Gap_ev 6.431

PM7_Global_Hardness_ev 3.2155

PM7_Global_Softness_ev 0.3109936246306951

PM7_Chemical_Potential_ev -7.6475

PM7_Electronigativity_ev 7.6475

PM7_Back_Donation_Energy_ev -0.803875

PM7_Electrophilicity_ev 9.094115417508942

OPENEYE_Name 2-(dimethylamino)ethyl-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH2+]CCN(C)C

Canonical_SMILES CN(CC[NH2+]Cc1onc(n1)Cc1c[nH]c2c1cccc2)C

InChI 1/C16H21N5O/c1-21(2)8-7-17-11-16-19-15(20-22-16)9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10,17-18H,7-9,11H2,1-2H3/p+1/fC16H22N5O/h17H/q+1

InChI_3D 1S/C16H21N5O/c1-21(2)8-7-17-11-16-19-15(20-22-16)9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10,17-18H,7-9,11H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,3,4,15,16,13,5,14,7,6,8,9,10,20,19,17,18,21,22/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9;s10;;s15;s9d10;d9;s5s8;s14s15;s11s12s16;s10s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;/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;3.3109,-3.8323,0;.7794,-8.7913,0;2.4258,-9.3293,0;3.0028,-1.2636,0;3.0003,-4.7828,0;2.3791,-6.6839,0;2.0685,-7.6345,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.6897,-5.7334,0;1.7579,-8.585,0;4.2638,-3.5276,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.6763,-8.302,0;.8825,-9.2805,0;.2902,-8.8944,0;2.0537,-9.6632,0;2.7979,-8.9953,0;2.7597,-9.7014,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.525,-4.6275,0;3.4756,-4.9381,0;2.8544,-6.8392,0;1.9038,-6.5286,0;1.5932,-7.4792,0;2.5438,-7.7898,0;2.8483,1.7924,0;2.2144,-5.5781,0;3.165,-5.8887,0;

Duplicates CHEMBL5194320_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.sdf

Formula	C₁₆H₂₂N₅O
MW	300.38
InChIKey	BELQYVLCUKRCFE-ADXICHMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	0.7667
PSA	74.56
MR	86.7571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.09528
PM7_Total_Energy_ev	-3479.16356
PM7_Electronic_Energy_ev	-26243.85786
PM7_Dipole_Debye	9.36822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.863
PM7_LUMO_Energy_ev	-4.432
PM7_COSMO_Area_square_ang	342.65
PM7_COSMO_Volue_cubic_ang	378.67
PM7_Electron_Affinity_ev	4.432
PM7_Ionization_Energy_ev	10.863
PM7_Energy_Gap_ev	6.431
PM7_Global_Hardness_ev	3.2155
PM7_Global_Softness_ev	0.3109936246306951
PM7_Chemical_Potential_ev	-7.6475
PM7_Electronigativity_ev	7.6475
PM7_Back_Donation_Energy_ev	-0.803875
PM7_Electrophilicity_ev	9.094115417508942
OPENEYE_Name	2-(dimethylamino)ethyl-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)C[NH2+]CCN(C)C
Canonical_SMILES	CN(CC[NH2+]Cc1onc(n1)Cc1c[nH]c2c1cccc2)C
InChI	1/C16H21N5O/c1-21(2)8-7-17-11-16-19-15(20-22-16)9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10,17-18H,7-9,11H2,1-2H3/p+1/fC16H22N5O/h17H/q+1
InChI_3D	1S/C16H21N5O/c1-21(2)8-7-17-11-16-19-15(20-22-16)9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10,17-18H,7-9,11H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,3,4,15,16,13,5,14,7,6,8,9,10,20,19,17,18,21,22/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9;s10;;s15;s9d10;d9;s5s8;s14s15;s11s12s16;s10s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;/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;3.3109,-3.8323,0;.7794,-8.7913,0;2.4258,-9.3293,0;3.0028,-1.2636,0;3.0003,-4.7828,0;2.3791,-6.6839,0;2.0685,-7.6345,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.6897,-5.7334,0;1.7579,-8.585,0;4.2638,-3.5276,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.6763,-8.302,0;.8825,-9.2805,0;.2902,-8.8944,0;2.0537,-9.6632,0;2.7979,-8.9953,0;2.7597,-9.7014,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.525,-4.6275,0;3.4756,-4.9381,0;2.8544,-6.8392,0;1.9038,-6.5286,0;1.5932,-7.4792,0;2.5438,-7.7898,0;2.8483,1.7924,0;2.2144,-5.5781,0;3.165,-5.8887,0;
Duplicates	CHEMBL5194320_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p7.sdf