CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190000 (2532162)

Formula C₄H₉N₅

MW 127.15

InChIKey RUCUYFVAKOESSN-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

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 -0.04

logP 0.2465

PSA 69.62

MR 33.0974

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.34848

PM7_Total_Energy_ev -1541.99887

PM7_Electronic_Energy_ev -7414.58676

PM7_Dipole_Debye 8.00814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 162.8

PM7_COSMO_Volue_cubic_ang 158.61

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.716

PM7_Global_Hardness_ev 4.858

PM7_Global_Softness_ev 0.20584602717167558

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.2145

PM7_Electrophilicity_ev 2.342779024289831

OPENEYE_Name 1-propyltetrazol-5-amine

SMILES c1(nnnn1CCC)N

Canonical_SMILES CCCn1nnnc1N

InChI 1/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)/f/h5H2

InChI_3D 1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)

AuxInfo 1/1/N:2,3,4,1,9,5,6,7,8/F:m/rA:18nCCCCNNNNNHHHHHHHHH/rB:;s2;s3;d1;s5;d6;s1s4s7;s1;s2;s2;s2;s3;s3;s4;s4;s9;s9;/rC:;2.8058,1.594,0;1.8058,1.5924,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;2.805,2.094,0;3.3058,1.5947,0;2.8065,1.094,0;1.8065,1.0924,0;1.805,2.0924,0;.3058,1.5901,0;.805,2.0909,0;-1.3226,-.0261,0;-1.0554,.7976,0;

Duplicates CHEMBL5190000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.sdf

Formula	C₄H₉N₅
MW	127.15
InChIKey	RUCUYFVAKOESSN-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
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	-0.04
logP	0.2465
PSA	69.62
MR	33.0974
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.34848
PM7_Total_Energy_ev	-1541.99887
PM7_Electronic_Energy_ev	-7414.58676
PM7_Dipole_Debye	8.00814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	162.8
PM7_COSMO_Volue_cubic_ang	158.61
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.716
PM7_Global_Hardness_ev	4.858
PM7_Global_Softness_ev	0.20584602717167558
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.2145
PM7_Electrophilicity_ev	2.342779024289831
OPENEYE_Name	1-propyltetrazol-5-amine
SMILES	c1(nnnn1CCC)N
Canonical_SMILES	CCCn1nnnc1N
InChI	1/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)/f/h5H2
InChI_3D	1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)
AuxInfo	1/1/N:2,3,4,1,9,5,6,7,8/F:m/rA:18nCCCCNNNNNHHHHHHHHH/rB:;s2;s3;d1;s5;d6;s1s4s7;s1;s2;s2;s2;s3;s3;s4;s4;s9;s9;/rC:;2.8058,1.594,0;1.8058,1.5924,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;2.805,2.094,0;3.3058,1.5947,0;2.8065,1.094,0;1.8065,1.0924,0;1.805,2.0924,0;.3058,1.5901,0;.805,2.0909,0;-1.3226,-.0261,0;-1.0554,.7976,0;
Duplicates	CHEMBL5190000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190000.sdf