CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00853 (973)

Formula C₆H₆N₆O₂

MW 194.15

InChIKey BPEGJWRSRHCHSN-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -1.3778

PSA 108.17

MR 44.3989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.26742

PM7_Total_Energy_ev -2523.87637

PM7_Electronic_Energy_ev -13566.16592

PM7_Dipole_Debye 4.07681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -1.824

PM7_COSMO_Area_square_ang 198.01

PM7_COSMO_Volue_cubic_ang 198.95

PM7_Electron_Affinity_ev 1.824

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -5.898

PM7_Electronigativity_ev 5.898

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 4.269318114874816

OPENEYE_Name 3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

SMILES c1nc(c2n1c(=O)n(nn2)C)C(=O)N

Canonical_SMILES NC(=O)c1ncn2c1nnn(c2=O)C

InChI 1/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)/f/h7H2

InChI_3D 1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

AuxInfo 1/1/N:6,1,2,5,3,4,12,7,8,9,11,10,14,13/F:m/rA:20nCCCCCCNNNNNNOOHHHHHH/rB:;d2;;s2;;d1s2;s3;d8;s1s3s4;s4s6s9;s5;d4;d5;s1;s6;s6;s6;s12;s12;/rC:2.6938,1.3168,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;3.0028,-1.2637,0;-.8675,1.5033,0;3.2858,.5022,0;.868,-.4979,0;;1.736,1.0058,0;0,1.0058,0;3.9809,-1.4716,0;.868,2.5137,0;2.3336,-2.0068,0;2.8483,1.7923,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;4.3155,-1.1001,0;4.1354,-1.9472,0;

Duplicates DB00853

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.sdf

Formula	C₆H₆N₆O₂
MW	194.15
InChIKey	BPEGJWRSRHCHSN-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-1.3778
PSA	108.17
MR	44.3989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.26742
PM7_Total_Energy_ev	-2523.87637
PM7_Electronic_Energy_ev	-13566.16592
PM7_Dipole_Debye	4.07681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-1.824
PM7_COSMO_Area_square_ang	198.01
PM7_COSMO_Volue_cubic_ang	198.95
PM7_Electron_Affinity_ev	1.824
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-5.898
PM7_Electronigativity_ev	5.898
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	4.269318114874816
OPENEYE_Name	3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILES	c1nc(c2n1c(=O)n(nn2)C)C(=O)N
Canonical_SMILES	NC(=O)c1ncn2c1nnn(c2=O)C
InChI	1/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)/f/h7H2
InChI_3D	1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
AuxInfo	1/1/N:6,1,2,5,3,4,12,7,8,9,11,10,14,13/F:m/rA:20nCCCCCCNNNNNNOOHHHHHH/rB:;d2;;s2;;d1s2;s3;d8;s1s3s4;s4s6s9;s5;d4;d5;s1;s6;s6;s6;s12;s12;/rC:2.6938,1.3168,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;3.0028,-1.2637,0;-.8675,1.5033,0;3.2858,.5022,0;.868,-.4979,0;;1.736,1.0058,0;0,1.0058,0;3.9809,-1.4716,0;.868,2.5137,0;2.3336,-2.0068,0;2.8483,1.7923,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;4.3155,-1.1001,0;4.1354,-1.9472,0;
Duplicates	DB00853
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00853.sdf