CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12506 (10268)

Formula C₇H₇N₅

MW 161.17

InChIKey ULIDRMKBVYYVIQ-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

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 0.7

logP 0.8257

PSA 69.62

MR 43.5584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.10378

PM7_Total_Energy_ev -1882.74289

PM7_Electronic_Energy_ev -9858.99242

PM7_Dipole_Debye 7.39641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 183.4

PM7_COSMO_Volue_cubic_ang 183.96

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 3.177312128106405

OPENEYE_Name 1-phenyltetrazol-5-amine

SMILES c1ccc(cc1)n2c(nnn2)N

Canonical_SMILES Nc1nnnn1c1ccccc1

InChI 1/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)/f/h8H2

InChI_3D 1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCNNNNNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s6s7s10;s7;s1;s2;s3;s4;s5;s12;s12;/rC:.8027,3.6013,0;1.671,3.1051,0;-.064,3.1025,0;1.6725,2.0999,0;-.0625,2.0973,0;.8058,1.5909,0;;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;.8019,4.1013,0;2.1032,3.3564,0;-.4971,3.3524,0;2.1066,1.8519,0;-.4959,1.8479,0;-1.3226,-.0261,0;-1.0554,.7976,0;

Duplicates DB12506

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.sdf

Formula	C₇H₇N₅
MW	161.17
InChIKey	ULIDRMKBVYYVIQ-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
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	0.7
logP	0.8257
PSA	69.62
MR	43.5584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.10378
PM7_Total_Energy_ev	-1882.74289
PM7_Electronic_Energy_ev	-9858.99242
PM7_Dipole_Debye	7.39641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	183.4
PM7_COSMO_Volue_cubic_ang	183.96
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	3.177312128106405
OPENEYE_Name	1-phenyltetrazol-5-amine
SMILES	c1ccc(cc1)n2c(nnn2)N
Canonical_SMILES	Nc1nnnn1c1ccccc1
InChI	1/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)/f/h8H2
InChI_3D	1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCNNNNNHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s6s7s10;s7;s1;s2;s3;s4;s5;s12;s12;/rC:.8027,3.6013,0;1.671,3.1051,0;-.064,3.1025,0;1.6725,2.0999,0;-.0625,2.0973,0;.8058,1.5909,0;;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;.8019,4.1013,0;2.1032,3.3564,0;-.4971,3.3524,0;2.1066,1.8519,0;-.4959,1.8479,0;-1.3226,-.0261,0;-1.0554,.7976,0;
Duplicates	DB12506
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12506.sdf