CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189896 (2532036)

Formula C₁₄H₁₃N₅

MW 251.29

InChIKey LFNJAQVQCLDGTG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.538

PSA 55.63

MR 73.1097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.82816

PM7_Total_Energy_ev -2823.2499

PM7_Electronic_Energy_ev -19285.60584

PM7_Dipole_Debye 7.5193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 273.17

PM7_COSMO_Volue_cubic_ang 301.92

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.7092419482737586

OPENEYE_Name 1-benzyl-~{N}-phenyl-tetrazol-5-amine

SMILES c1ccc(cc1)Cn2c(nnn2)Nc3ccccc3

Canonical_SMILES c1ccc(cc1)Nc1nnnn1Cc1ccccc1

InChI 1/C14H13N5/c1-3-7-12(8-4-1)11-19-14(16-17-18-19)15-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16,18)/f/h15H

InChI_3D 1S/C14H13N5/c1-3-7-12(8-4-1)11-19-14(16-17-18-19)15-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,19,15,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;d13;s15;d16;s13s14s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s19;/rC:.8012,4.6013,0;-3.1875,-1.7067,0;1.6694,4.1051,0;-.0656,4.1025,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;.8042,2.5909,0;-1.694,-.3609,0;;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;.8004,5.1013,0;-3.5589,-2.0415,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;

Duplicates CHEMBL5189896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.sdf

Formula	C₁₄H₁₃N₅
MW	251.29
InChIKey	LFNJAQVQCLDGTG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.538
PSA	55.63
MR	73.1097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.82816
PM7_Total_Energy_ev	-2823.2499
PM7_Electronic_Energy_ev	-19285.60584
PM7_Dipole_Debye	7.5193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	273.17
PM7_COSMO_Volue_cubic_ang	301.92
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.7092419482737586
OPENEYE_Name	1-benzyl-~{N}-phenyl-tetrazol-5-amine
SMILES	c1ccc(cc1)Cn2c(nnn2)Nc3ccccc3
Canonical_SMILES	c1ccc(cc1)Nc1nnnn1Cc1ccccc1
InChI	1/C14H13N5/c1-3-7-12(8-4-1)11-19-14(16-17-18-19)15-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16,18)/f/h15H
InChI_3D	1S/C14H13N5/c1-3-7-12(8-4-1)11-19-14(16-17-18-19)15-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,19,15,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;d13;s15;d16;s13s14s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s19;/rC:.8012,4.6013,0;-3.1875,-1.7067,0;1.6694,4.1051,0;-.0656,4.1025,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;.8042,2.5909,0;-1.694,-.3609,0;;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;.8004,5.1013,0;-3.5589,-2.0415,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;
Duplicates	CHEMBL5189896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189896.sdf