CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105116_m2_p0 (5316)

Formula C₇H₁₄N₆

MW 182.23

InChIKey HNWKRVNBDROWAU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.1771

PSA 60.94

MR 54.6867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.69287

PM7_Total_Energy_ev -2163.52467

PM7_Electronic_Energy_ev -12877.58465

PM7_Dipole_Debye 2.36983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 215.72

PM7_COSMO_Volue_cubic_ang 225.99

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.5881442214700194

OPENEYE_Name 1-methyl-4-(2~{H}-tetrazol-5-ylmethyl)piperazine

SMILES c1(nn[nH]n1)CN2CCN(CC2)C

Canonical_SMILES CN1CCN(CC1)Cc1n[nH]nn1

InChI 1/C7H14N6/c1-12-2-4-13(5-3-12)6-7-8-10-11-9-7/h2-6H2,1H3,(H,8,9,10,11)/f/h10H

InChI_3D 1S/C7H14N6/c1-12-2-4-13(5-3-12)6-7-8-10-11-9-7/h2-6H2,1H3,(H,8,9,10,11)

AuxInfo 1/1/N:6,2,3,4,5,7,1,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)(10,11)/F:6,2,3,4,5,7,1,9,8,11,10,12,13/E:(2,3)(4,5)/rA:27nCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s1;d1;d8;s9s10;s2s3s6;s4s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s11;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;1.6783,4.0979,0;.0562,4.0981,0;1.3692,5.0505,0;.3675,5.0533,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0744,5.4584,0;

Duplicates CHEMBL105116_m2_p0;CHEMBL1179934_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.sdf

Formula	C₇H₁₄N₆
MW	182.23
InChIKey	HNWKRVNBDROWAU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.1771
PSA	60.94
MR	54.6867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.69287
PM7_Total_Energy_ev	-2163.52467
PM7_Electronic_Energy_ev	-12877.58465
PM7_Dipole_Debye	2.36983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	215.72
PM7_COSMO_Volue_cubic_ang	225.99
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.5881442214700194
OPENEYE_Name	1-methyl-4-(2~{H}-tetrazol-5-ylmethyl)piperazine
SMILES	c1(nn[nH]n1)CN2CCN(CC2)C
Canonical_SMILES	CN1CCN(CC1)Cc1n[nH]nn1
InChI	1/C7H14N6/c1-12-2-4-13(5-3-12)6-7-8-10-11-9-7/h2-6H2,1H3,(H,8,9,10,11)/f/h10H
InChI_3D	1S/C7H14N6/c1-12-2-4-13(5-3-12)6-7-8-10-11-9-7/h2-6H2,1H3,(H,8,9,10,11)
AuxInfo	1/1/N:6,2,3,4,5,7,1,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)(10,11)/F:6,2,3,4,5,7,1,9,8,11,10,12,13/E:(2,3)(4,5)/rA:27nCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s1;d1;d8;s9s10;s2s3s6;s4s5s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s11;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;1.6783,4.0979,0;.0562,4.0981,0;1.3692,5.0505,0;.3675,5.0533,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0744,5.4584,0;
Duplicates	CHEMBL105116_m2_p0;CHEMBL1179934_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105116_m2_p0.sdf