CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48419_t0 (13981)

Formula C₁₃H₁₀N₄

MW 222.25

InChIKey HLAYLOOJBAJIRU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.5337

PSA 54.46

MR 65.0497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.16282

PM7_Total_Energy_ev -2474.21062

PM7_Electronic_Energy_ev -15866.11313

PM7_Dipole_Debye 6.88412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 240.98

PM7_COSMO_Volue_cubic_ang 264.16

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 3.346988052702099

OPENEYE_Name 5-(2-phenylphenyl)-1~{H}-tetrazole

SMILES c1ccc(cc1)c2ccccc2c3nnn[nH]3

Canonical_SMILES c1ccc(cc1)c1ccccc1c1[nH]nnn1

InChI 1/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)/f/h14H

InChI_3D 1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16/E:(2,3)(6,7)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,16,15/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;d13;s14;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-.9292,-4.0401,0;-1.8805,-3.7314,0;-.1825,-3.3749,0;-2.8635,.929,0;-2.1225,1.6006,0;-2.087,-2.7476,0;-.389,-2.3912,0;-2.658,-.0497,0;-1.1664,1.2904,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.8265,-4.5294,0;-2.2524,-4.0656,0;.2924,-3.5313,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-2.5626,-2.5933,0;-.0156,-2.0587,0;-3.0299,-.3839,0;-.796,1.6263,0;.8065,1.0909,0;

Duplicates ChEBI48419_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.sdf

Formula	C₁₃H₁₀N₄
MW	222.25
InChIKey	HLAYLOOJBAJIRU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.5337
PSA	54.46
MR	65.0497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.16282
PM7_Total_Energy_ev	-2474.21062
PM7_Electronic_Energy_ev	-15866.11313
PM7_Dipole_Debye	6.88412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	240.98
PM7_COSMO_Volue_cubic_ang	264.16
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	3.346988052702099
OPENEYE_Name	5-(2-phenylphenyl)-1~{H}-tetrazole
SMILES	c1ccc(cc1)c2ccccc2c3nnn[nH]3
Canonical_SMILES	c1ccc(cc1)c1ccccc1c1[nH]nnn1
InChI	1/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)/f/h14H
InChI_3D	1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16/E:(2,3)(6,7)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,16,15/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;d13;s14;d15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-.9292,-4.0401,0;-1.8805,-3.7314,0;-.1825,-3.3749,0;-2.8635,.929,0;-2.1225,1.6006,0;-2.087,-2.7476,0;-.389,-2.3912,0;-2.658,-.0497,0;-1.1664,1.2904,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.8265,-4.5294,0;-2.2524,-4.0656,0;.2924,-3.5313,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-2.5626,-2.5933,0;-.0156,-2.0587,0;-3.0299,-.3839,0;-.796,1.6263,0;.8065,1.0909,0;
Duplicates	ChEBI48419_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48419_t0.sdf