CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183761_p0_t0 (98545)

Formula C₁₆H₁₆N₄

MW 264.33

InChIKey JOCZFBNLJSBBIL-UCMAGDEDNA-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 2.8766

PSA 57.36

MR 78.4534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.84742

PM7_Total_Energy_ev -2923.69068

PM7_Electronic_Energy_ev -20422.78432

PM7_Dipole_Debye 0.55045

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.292

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 302.32

PM7_COSMO_Volue_cubic_ang 329.67

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 7.292

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -3.6665

PM7_Electronigativity_ev 3.6665

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 1.8539818300924011

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

SMILES c1ccc(cc1)CC2=NNC(=NN2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)Cc1[nH]nc([nH]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/h1-10H,11-12H2,(H,17,18)(H,19,20)/f/h17,20H

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/h1-10H,11-12H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,19,20,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,19,17,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14;d13;d14;s13s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s19;s20;/rC:3.479,3.0001,0;-5.2052,-2.0102,0;3.479,2.0001,0;2.6159,3.5052,0;-5.2095,-1.0102,0;-4.3399,-2.5115,0;2.607,1.5001,0;1.7439,3.0052,0;-4.3397,-.5064,0;-3.4701,-2.0076,0;1.735,2.0001,0;-3.4656,-1.0025,0;0,1.0052,0;-1.735,0,0;.8675,1.5026,0;-2.6003,-.5013,0;-.8675,1.5129,0;-.8675,-.4975,0;;-1.735,1.0052,0;3.9128,3.2489,0;-5.6378,-2.2609,0;3.9116,1.7495,0;2.6181,4.0052,0;-5.6433,-.7615,0;-4.3399,-3.0115,0;2.607,1.0001,0;1.3124,3.2577,0;-4.342,-.0064,0;-3.0374,-2.2583,0;1.1162,1.0689,0;.6188,1.9364,0;-2.8509,-.0686,0;-2.3497,-.9339,0;.4326,-.2506,0;-2.1687,1.2539,0;

Duplicates ChEBI183761_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.sdf

Formula	C₁₆H₁₆N₄
MW	264.33
InChIKey	JOCZFBNLJSBBIL-UCMAGDEDNA-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	2.8766
PSA	57.36
MR	78.4534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.84742
PM7_Total_Energy_ev	-2923.69068
PM7_Electronic_Energy_ev	-20422.78432
PM7_Dipole_Debye	0.55045
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.292
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	302.32
PM7_COSMO_Volue_cubic_ang	329.67
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	7.292
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-3.6665
PM7_Electronigativity_ev	3.6665
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	1.8539818300924011
OPENEYE_Name	3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazine
SMILES	c1ccc(cc1)CC2=NNC(=NN2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)Cc1[nH]nc([nH]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/h1-10H,11-12H2,(H,17,18)(H,19,20)/f/h17,20H
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/h1-10H,11-12H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,19,20,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,19,17,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14;d13;d14;s13s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s19;s20;/rC:3.479,3.0001,0;-5.2052,-2.0102,0;3.479,2.0001,0;2.6159,3.5052,0;-5.2095,-1.0102,0;-4.3399,-2.5115,0;2.607,1.5001,0;1.7439,3.0052,0;-4.3397,-.5064,0;-3.4701,-2.0076,0;1.735,2.0001,0;-3.4656,-1.0025,0;0,1.0052,0;-1.735,0,0;.8675,1.5026,0;-2.6003,-.5013,0;-.8675,1.5129,0;-.8675,-.4975,0;;-1.735,1.0052,0;3.9128,3.2489,0;-5.6378,-2.2609,0;3.9116,1.7495,0;2.6181,4.0052,0;-5.6433,-.7615,0;-4.3399,-3.0115,0;2.607,1.0001,0;1.3124,3.2577,0;-4.342,-.0064,0;-3.0374,-2.2583,0;1.1162,1.0689,0;.6188,1.9364,0;-2.8509,-.0686,0;-2.3497,-.9339,0;.4326,-.2506,0;-2.1687,1.2539,0;
Duplicates	ChEBI183761_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p0_t0.sdf