CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194320_p0 (2536925)

Formula C₁₆H₂₁N₅O

MW 299.38

InChIKey BELQYVLCUKRCFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.1838

PSA 69.98

MR 85.4994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.58512

PM7_Total_Energy_ev -3472.23442

PM7_Electronic_Energy_ev -25416.20552

PM7_Dipole_Debye 2.49337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 347.79

PM7_COSMO_Volue_cubic_ang 377.41

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.3440514433752777

OPENEYE_Name ~{N}-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-~{N}',~{N}'-dimethyl-ethane-1,2-diamine

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CNCCN(C)C

Canonical_SMILES CN(CCNCc1onc(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

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

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;8.7247,-2.4768,0;9.4316,-4.058,0;3.0028,-1.2636,0;5.0731,-4.1095,0;6.7959,-4.2878,0;7.7088,-3.8796,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;8.6217,-3.4715,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.2273,-2.4253,0;9.222,-2.5283,0;8.7762,-1.9794,0;9.7249,-3.653,0;9.1384,-4.463,0;9.8366,-4.3512,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.3663,-3.7045,0;4.7798,-4.5144,0;7,-4.7443,0;6.5918,-3.8314,0;7.5047,-3.4232,0;7.9129,-4.3361,0;2.8483,1.7924,0;5.8315,-5.1933,0;

Duplicates CHEMBL5194320_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.sdf

Formula	C₁₆H₂₁N₅O
MW	299.38
InChIKey	BELQYVLCUKRCFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.1838
PSA	69.98
MR	85.4994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.58512
PM7_Total_Energy_ev	-3472.23442
PM7_Electronic_Energy_ev	-25416.20552
PM7_Dipole_Debye	2.49337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	347.79
PM7_COSMO_Volue_cubic_ang	377.41
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.3440514433752777
OPENEYE_Name	~{N}-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-~{N}',~{N}'-dimethyl-ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CNCCN(C)C
Canonical_SMILES	CN(CCNCc1onc(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
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
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;8.7247,-2.4768,0;9.4316,-4.058,0;3.0028,-1.2636,0;5.0731,-4.1095,0;6.7959,-4.2878,0;7.7088,-3.8796,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;8.6217,-3.4715,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.2273,-2.4253,0;9.222,-2.5283,0;8.7762,-1.9794,0;9.7249,-3.653,0;9.1384,-4.463,0;9.8366,-4.3512,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.3663,-3.7045,0;4.7798,-4.5144,0;7,-4.7443,0;6.5918,-3.8314,0;7.5047,-3.4232,0;7.9129,-4.3361,0;2.8483,1.7924,0;5.8315,-5.1933,0;
Duplicates	CHEMBL5194320_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194320_p0.sdf