CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183761_p0_t1 (98546)

Formula C₁₆H₁₆N₄

MW 264.33

InChIKey SVVMIWKGUJRPRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 1.7844

PSA 49.44

MR 91.218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.44333

PM7_Total_Energy_ev -2923.26716

PM7_Electronic_Energy_ev -20269.39679

PM7_Dipole_Debye 2.24878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 304.79

PM7_COSMO_Volue_cubic_ang 331.06

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 3.053296948620148

OPENEYE_Name 3,6-dibenzyl-3,6-dihydro-1,2,4,5-tetrazine

SMILES c1ccc(cc1)CC2N=NC(N=N2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)C[C@@H]1N=N[C@@H](N=N1)Cc1ccccc1

InChI 1/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

InChI_3D 1S/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14;s13;s13;s14d17;s14d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;/rC:-2.487,-3.979,0;2.5132,5.9696,0;-3.1335,-3.216,0;-1.502,-3.8063,0;3.1553,5.2028,0;1.5272,5.8027,0;-2.7915,-2.2708,0;-1.16,-2.861,0;2.8077,4.2596,0;1.1797,4.8594,0;-1.8031,-2.0885,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4725,3.1448,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6571,-4.4491,0;2.6861,6.4387,0;-3.6256,-3.3045,0;-1.1804,-4.1891,0;3.6479,5.2884,0;1.2079,6.1874,0;-3.1148,-1.8893,0;-.6675,-2.7747,0;3.1288,3.8763,0;.6867,4.776,0;-1.36,.5838,0;1.3597,1.4149,0;-1.933,-.978,0;-.9927,-1.3182,0;1.9417,2.9719,0;1.0033,3.3177,0;

Duplicates ChEBI183761_p0_t1;ChEBI183761_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.sdf

Formula	C₁₆H₁₆N₄
MW	264.33
InChIKey	SVVMIWKGUJRPRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	1.7844
PSA	49.44
MR	91.218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.44333
PM7_Total_Energy_ev	-2923.26716
PM7_Electronic_Energy_ev	-20269.39679
PM7_Dipole_Debye	2.24878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	304.79
PM7_COSMO_Volue_cubic_ang	331.06
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	3.053296948620148
OPENEYE_Name	3,6-dibenzyl-3,6-dihydro-1,2,4,5-tetrazine
SMILES	c1ccc(cc1)CC2N=NC(N=N2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)C[C@@H]1N=N[C@@H](N=N1)Cc1ccccc1
InChI	1/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChI_3D	1S/C16H16N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14;s13;s13;s14d17;s14d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;/rC:-2.487,-3.979,0;2.5132,5.9696,0;-3.1335,-3.216,0;-1.502,-3.8063,0;3.1553,5.2028,0;1.5272,5.8027,0;-2.7915,-2.2708,0;-1.16,-2.861,0;2.8077,4.2596,0;1.1797,4.8594,0;-1.8031,-2.0885,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.4725,3.1448,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6571,-4.4491,0;2.6861,6.4387,0;-3.6256,-3.3045,0;-1.1804,-4.1891,0;3.6479,5.2884,0;1.2079,6.1874,0;-3.1148,-1.8893,0;-.6675,-2.7747,0;3.1288,3.8763,0;.6867,4.776,0;-1.36,.5838,0;1.3597,1.4149,0;-1.933,-.978,0;-.9927,-1.3182,0;1.9417,2.9719,0;1.0033,3.3177,0;
Duplicates	ChEBI183761_p0_t1;ChEBI183761_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t1.sdf