CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196032 (2538794)

Formula C₄H₉N₅

MW 127.15

InChIKey WBHVXTQXNWCMJD-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 76.87404

PM7_Total_Energy_ev -1541.85753

PM7_Electronic_Energy_ev -7318.00596

PM7_Dipole_Debye 2.89033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 165.44

PM7_COSMO_Volue_cubic_ang 156.25

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.3897113039139595

OPENEYE_Name 2-propyltetrazol-5-amine

SMILES c1(nnn(n1)CCC)N

Canonical_SMILES CCCn1nnc(n1)N

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

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

AuxInfo 1/1/N:2,3,4,1,9,5,6,7,8/F:m/rA:18nCCCCNNNNNHHHHHHHHH/rB:;s2;s3;s1;d1;d5;s4s6s7;s1;s2;s2;s2;s3;s3;s4;s4;s9;s9;/rC:;1.956,2.2107,0;2.2636,1.2592,0;2.5713,.3077,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;2.4317,2.3645,0;1.4802,2.0568,0;1.8021,2.6864,0;2.7394,1.413,0;1.7879,1.1053,0;2.7251,-.1681,0;3.047,.4615,0;-1.3226,-.0261,0;-1.0554,.7976,0;

Duplicates CHEMBL5196032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.sdf

Formula	C₄H₉N₅
MW	127.15
InChIKey	WBHVXTQXNWCMJD-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	76.87404
PM7_Total_Energy_ev	-1541.85753
PM7_Electronic_Energy_ev	-7318.00596
PM7_Dipole_Debye	2.89033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	165.44
PM7_COSMO_Volue_cubic_ang	156.25
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.3897113039139595
OPENEYE_Name	2-propyltetrazol-5-amine
SMILES	c1(nnn(n1)CCC)N
Canonical_SMILES	CCCn1nnc(n1)N
InChI	1/C4H9N5/c1-2-3-9-7-4(5)6-8-9/h2-3H2,1H3,(H2,5,7)/f/h5H2
InChI_3D	1S/C4H9N5/c1-2-3-9-7-4(5)6-8-9/h2-3H2,1H3,(H2,5,7)
AuxInfo	1/1/N:2,3,4,1,9,5,6,7,8/F:m/rA:18nCCCCNNNNNHHHHHHHHH/rB:;s2;s3;s1;d1;d5;s4s6s7;s1;s2;s2;s2;s3;s3;s4;s4;s9;s9;/rC:;1.956,2.2107,0;2.2636,1.2592,0;2.5713,.3077,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;2.4317,2.3645,0;1.4802,2.0568,0;1.8021,2.6864,0;2.7394,1.413,0;1.7879,1.1053,0;2.7251,-.1681,0;3.047,.4615,0;-1.3226,-.0261,0;-1.0554,.7976,0;
Duplicates	CHEMBL5196032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196032.sdf