CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183761_p7_t0 (98547)

Formula C₁₆H₁₇N₄

MW 265.34

InChIKey JOCZFBNLJSBBIL-BPWZYNDBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 3.0908

PSA 60.26

MR 79.4161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.04161

PM7_Total_Energy_ev -2930.2857

PM7_Electronic_Energy_ev -20800.26951

PM7_Dipole_Debye 3.38342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.64

PM7_LUMO_Energy_ev -4.822

PM7_COSMO_Area_square_ang 304.38

PM7_COSMO_Volue_cubic_ang 331.62

PM7_Electron_Affinity_ev 4.822

PM7_Ionization_Energy_ev 12.64

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -8.731

PM7_Electronigativity_ev 8.731

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 9.750621770273728

OPENEYE_Name 3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazin-2-ium

SMILES c1ccc(cc1)CC2=[NH+]NC(=NN2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)Cc1[nH]nc([nH][nH]1)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)/p+1/fC16H17N4/h17-19H/q+1

InChI_3D 1S/C16H17N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,17-18H,11-12H2,(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:m/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCN+NNNHHHHHHHHHHHHHHHHH/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;s17;/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;-.8675,2.0129,0;

Duplicates ChEBI183761_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.sdf

Formula	C₁₆H₁₇N₄
MW	265.34
InChIKey	JOCZFBNLJSBBIL-BPWZYNDBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	3.0908
PSA	60.26
MR	79.4161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.04161
PM7_Total_Energy_ev	-2930.2857
PM7_Electronic_Energy_ev	-20800.26951
PM7_Dipole_Debye	3.38342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.64
PM7_LUMO_Energy_ev	-4.822
PM7_COSMO_Area_square_ang	304.38
PM7_COSMO_Volue_cubic_ang	331.62
PM7_Electron_Affinity_ev	4.822
PM7_Ionization_Energy_ev	12.64
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-8.731
PM7_Electronigativity_ev	8.731
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	9.750621770273728
OPENEYE_Name	3,6-dibenzyl-1,4-dihydro-1,2,4,5-tetrazin-2-ium
SMILES	c1ccc(cc1)CC2=[NH+]NC(=NN2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)Cc1[nH]nc([nH][nH]1)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)/p+1/fC16H17N4/h17-19H/q+1
InChI_3D	1S/C16H17N4/c1-3-7-13(8-4-1)11-15-17-19-16(20-18-15)12-14-9-5-2-6-10-14/h1-10,17-18H,11-12H2,(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:m/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCN+NNNHHHHHHHHHHHHHHHHH/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;s17;/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;-.8675,2.0129,0;
Duplicates	ChEBI183761_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183761_p7_t0.sdf