CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198350 (2541271)

Formula C₁₃H₂₁N₅

MW 247.34

InChIKey KMQUMNDKVCDHAH-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.443

PSA 69.62

MR 69.7584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.15933

PM7_Total_Energy_ev -2810.23072

PM7_Electronic_Energy_ev -20925.65407

PM7_Dipole_Debye 2.9361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 269

PM7_COSMO_Volue_cubic_ang 304.71

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.348417460669178

OPENEYE_Name 2-[2-(1-adamantyl)ethyl]tetrazol-5-amine

SMILES c1(nnn(n1)CCC23CC4CC(C2)CC(C4)C3)N

Canonical_SMILES Nc1nnn(n1)CC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C13H21N5/c14-12-15-17-18(16-12)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H2,14,16)/f/h14H2

InChI_3D 1S/C13H21N5/c14-12-15-17-18(16-12)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H2,14,16)/t9-,10+,11-,13+

AuxInfo 1/1/N:12,13,2,3,4,5,6,7,8,9,10,1,11,18,14,15,16,17/E:(3,4,5)(6,7,8)(9,10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s5;s2s4s6;s3s4s7;s5s6s7;s11;s12;s1;d1;d14;s13s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s18;s18;/rC:;7.2331,-.0077,0;6.6412,1.9649,0;6.1095,1.4911,0;5.5384,.5183,0;5.1053,.1346,0;4.5271,1.9893,0;6.5996,.8959,0;6.0998,.4911,0;5.5502,2.3415,0;4.4743,.923,0;3.5228,.6153,0;2.5713,.3077,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;7.7151,.1254,0;7.1969,-.5064,0;6.7574,2.4512,0;7.1365,1.8967,0;6.4171,1.8853,0;6.5816,1.3261,0;5.8332,.1144,0;5.2351,.1208,0;5.3248,-.3147,0;4.683,-.133,0;4.0286,1.9506,0;4.4256,2.4789,0;7.0792,1.0371,0;6.0822,-.0086,0;5.5504,2.8415,0;3.6766,.1396,0;3.369,1.0911,0;2.7251,-.1681,0;2.4175,.7834,0;-1.3226,-.0261,0;-1.0554,.7976,0;

Duplicates CHEMBL5198350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.sdf

Formula	C₁₃H₂₁N₅
MW	247.34
InChIKey	KMQUMNDKVCDHAH-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.443
PSA	69.62
MR	69.7584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.15933
PM7_Total_Energy_ev	-2810.23072
PM7_Electronic_Energy_ev	-20925.65407
PM7_Dipole_Debye	2.9361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	269
PM7_COSMO_Volue_cubic_ang	304.71
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.348417460669178
OPENEYE_Name	2-[2-(1-adamantyl)ethyl]tetrazol-5-amine
SMILES	c1(nnn(n1)CCC23CC4CC(C2)CC(C4)C3)N
Canonical_SMILES	Nc1nnn(n1)CC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C13H21N5/c14-12-15-17-18(16-12)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H2,14,16)/f/h14H2
InChI_3D	1S/C13H21N5/c14-12-15-17-18(16-12)2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H2,14,16)/t9-,10+,11-,13+
AuxInfo	1/1/N:12,13,2,3,4,5,6,7,8,9,10,1,11,18,14,15,16,17/E:(3,4,5)(6,7,8)(9,10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s5;s2s4s6;s3s4s7;s5s6s7;s11;s12;s1;d1;d14;s13s15s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;s13;s18;s18;/rC:;7.2331,-.0077,0;6.6412,1.9649,0;6.1095,1.4911,0;5.5384,.5183,0;5.1053,.1346,0;4.5271,1.9893,0;6.5996,.8959,0;6.0998,.4911,0;5.5502,2.3415,0;4.4743,.923,0;3.5228,.6153,0;2.5713,.3077,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;7.7151,.1254,0;7.1969,-.5064,0;6.7574,2.4512,0;7.1365,1.8967,0;6.4171,1.8853,0;6.5816,1.3261,0;5.8332,.1144,0;5.2351,.1208,0;5.3248,-.3147,0;4.683,-.133,0;4.0286,1.9506,0;4.4256,2.4789,0;7.0792,1.0371,0;6.0822,-.0086,0;5.5504,2.8415,0;3.6766,.1396,0;3.369,1.0911,0;2.7251,-.1681,0;2.4175,.7834,0;-1.3226,-.0261,0;-1.0554,.7976,0;
Duplicates	CHEMBL5198350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198350.sdf