CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00851_t0 (969)

Formula C₆H₁₀N₆O

MW 182.18

InChIKey FDKXTQMXEQVLRF-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.7692

PSA 99.73

MR 44.7656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.73891

PM7_Total_Energy_ev -2282.48648

PM7_Electronic_Energy_ev -12365.67365

PM7_Dipole_Debye 6.18021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 211.93

PM7_COSMO_Volue_cubic_ang 211.32

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.7955806328144934

OPENEYE_Name 5-[(~{E})-dimethylaminoazo]-1~{H}-imidazole-4-carboxamide

SMILES c1nc(c([nH]1)N=NN(C)C)C(=O)N

Canonical_SMILES CN(/N=N/c1[nH]cnc1C(=O)N)C

InChI 1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/f/h9H,7H2

InChI_3D 1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+

AuxInfo 1/1/N:5,6,1,2,4,3,11,7,10,8,9,12,13/E:(1,2)/F:m/E:m/rA:23nCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s2;;;d1s2;s3;w8;s1s3;s4;s5s6s9;d4;s1;s5;s5;s5;s6;s6;s6;s10;s11;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-3.6946,.2304,0;-3.16,1.8779,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;.5007,1.5426,0;-.1833,-1.7223,0;-2.9517,.8998,0;-1.5832,-.7024,0;1.7888,1.1058,0;-3.3599,-.1411,0;-4.0293,.6018,0;-4.0661,-.1043,0;-2.671,1.982,0;-3.6491,1.7737,0;-3.2642,2.3669,0;.4999,2.0426,0;.3139,-1.7752,0;-.4778,-2.1264,0;

Duplicates DB00851_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.sdf

Formula	C₆H₁₀N₆O
MW	182.18
InChIKey	FDKXTQMXEQVLRF-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.7692
PSA	99.73
MR	44.7656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.73891
PM7_Total_Energy_ev	-2282.48648
PM7_Electronic_Energy_ev	-12365.67365
PM7_Dipole_Debye	6.18021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	211.93
PM7_COSMO_Volue_cubic_ang	211.32
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.7955806328144934
OPENEYE_Name	5-[(~{E})-dimethylaminoazo]-1~{H}-imidazole-4-carboxamide
SMILES	c1nc(c([nH]1)N=NN(C)C)C(=O)N
Canonical_SMILES	CN(/N=N/c1[nH]cnc1C(=O)N)C
InChI	1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/f/h9H,7H2
InChI_3D	1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+
AuxInfo	1/1/N:5,6,1,2,4,3,11,7,10,8,9,12,13/E:(1,2)/F:m/E:m/rA:23nCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s2;;;d1s2;s3;w8;s1s3;s4;s5s6s9;d4;s1;s5;s5;s5;s6;s6;s6;s10;s11;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-3.6946,.2304,0;-3.16,1.8779,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;.5007,1.5426,0;-.1833,-1.7223,0;-2.9517,.8998,0;-1.5832,-.7024,0;1.7888,1.1058,0;-3.3599,-.1411,0;-4.0293,.6018,0;-4.0661,-.1043,0;-2.671,1.982,0;-3.6491,1.7737,0;-3.2642,2.3669,0;.4999,2.0426,0;.3139,-1.7752,0;-.4778,-2.1264,0;
Duplicates	DB00851_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t0.sdf