CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189171 (103422)

Formula C₃H₅N₇

MW 139.12

InChIKey CFTLQXSUNIFDIQ-FLBNDARTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP -0.2208

PSA 110.91

MR 33.9415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.35381

PM7_Total_Energy_ev -1734.97361

PM7_Electronic_Energy_ev -8257.04083

PM7_Dipole_Debye 10.66781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 152.83

PM7_COSMO_Volue_cubic_ang 143.37

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.734955238563699

OPENEYE_Name 5~{H}-[1,2,4]triazolo[5,1-c][1,2,4]triazole-3,6-diamine

SMILES c12nnc(n1[nH]c(n2)N)N

Canonical_SMILES Nc1nc2n([nH]1)c(nn2)N

InChI 1/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H2,5,7)(H3,4,6,8,9)/f/h9H,4-5H2

InChI_3D 1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H2,5,7)(H3,4,6,8,9)

AuxInfo 1/1/N:3,2,1,10,9,6,5,4,8,7/F:m/rA:15nCCCNNNNNNNHHHHH/rB:;;d1;d2s4;s1d3;s1s2;s3s7;s2;s3;s8;s9;s9;s10;s10;/rC:-1.5501,-.4949,0;-2.4879,.8237,0;;-2.5043,-.7942,0;-3.084,.0206,0;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-2.7873,1.7778,0;1,-.005,0;-.4318,1.2919,0;-3.2752,1.8868,0;-2.4489,2.146,0;1.2522,.4267,0;1.2478,-.4393,0;

Duplicates ChEBI189171

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.sdf

Formula	C₃H₅N₇
MW	139.12
InChIKey	CFTLQXSUNIFDIQ-FLBNDARTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	-0.2208
PSA	110.91
MR	33.9415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.35381
PM7_Total_Energy_ev	-1734.97361
PM7_Electronic_Energy_ev	-8257.04083
PM7_Dipole_Debye	10.66781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	152.83
PM7_COSMO_Volue_cubic_ang	143.37
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.734955238563699
OPENEYE_Name	5~{H}-[1,2,4]triazolo[5,1-c][1,2,4]triazole-3,6-diamine
SMILES	c12nnc(n1[nH]c(n2)N)N
Canonical_SMILES	Nc1nc2n([nH]1)c(nn2)N
InChI	1/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H2,5,7)(H3,4,6,8,9)/f/h9H,4-5H2
InChI_3D	1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H2,5,7)(H3,4,6,8,9)
AuxInfo	1/1/N:3,2,1,10,9,6,5,4,8,7/F:m/rA:15nCCCNNNNNNNHHHHH/rB:;;d1;d2s4;s1d3;s1s2;s3s7;s2;s3;s8;s9;s9;s10;s10;/rC:-1.5501,-.4949,0;-2.4879,.8237,0;;-2.5043,-.7942,0;-3.084,.0206,0;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-2.7873,1.7778,0;1,-.005,0;-.4318,1.2919,0;-3.2752,1.8868,0;-2.4489,2.146,0;1.2522,.4267,0;1.2478,-.4393,0;
Duplicates	ChEBI189171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189171.sdf