CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00851_t1 (970)

Formula C₆H₁₀N₆O

MW 182.18

InChIKey FDKXTQMXEQVLRF-XLKFYZMLNA-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 58.59834

PM7_Total_Energy_ev -2282.20072

PM7_Electronic_Energy_ev -12371.31594

PM7_Dipole_Debye 3.19636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 211.7

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.447777809307605

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

SMILES c1[nH]c(c(n1)N=NN(C)C)C(=O)N

Canonical_SMILES CN(/N=N/c1nc[nH]c1C(=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/h8H,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;;;s1s2;s3;w8;d1s3;s4;s5s6s9;d4;s1;s5;s5;s5;s6;s6;s6;s7;s11;s11;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;-2.86,-2.3567,0;-1.4601,-3.3766,0;.8072,.5907,0;-.2824,-1.7601,0;-1.2767,-1.6543,0;1.3079,-.9519,0;-1.1595,1.2867,0;-1.8656,-2.4625,0;-1.6941,-.3608,0;2.0953,.1539,0;-2.8071,-1.8595,0;-2.9129,-2.8539,0;-3.3572,-2.3038,0;-1.9171,-3.5794,0;-1.003,-3.1738,0;-1.2573,-3.8337,0;.8064,1.0907,0;-.788,1.6214,0;-1.6351,1.441,0;

Duplicates DB00851_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.sdf

Formula	C₆H₁₀N₆O
MW	182.18
InChIKey	FDKXTQMXEQVLRF-XLKFYZMLNA-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	58.59834
PM7_Total_Energy_ev	-2282.20072
PM7_Electronic_Energy_ev	-12371.31594
PM7_Dipole_Debye	3.19636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	211.7
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.447777809307605
OPENEYE_Name	4-[(~{E})-dimethylaminoazo]-1~{H}-imidazole-5-carboxamide
SMILES	c1[nH]c(c(n1)N=NN(C)C)C(=O)N
Canonical_SMILES	CN(/N=N/c1nc[nH]c1C(=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/h8H,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;;;s1s2;s3;w8;d1s3;s4;s5s6s9;d4;s1;s5;s5;s5;s6;s6;s6;s7;s11;s11;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;-2.86,-2.3567,0;-1.4601,-3.3766,0;.8072,.5907,0;-.2824,-1.7601,0;-1.2767,-1.6543,0;1.3079,-.9519,0;-1.1595,1.2867,0;-1.8656,-2.4625,0;-1.6941,-.3608,0;2.0953,.1539,0;-2.8071,-1.8595,0;-2.9129,-2.8539,0;-3.3572,-2.3038,0;-1.9171,-3.5794,0;-1.003,-3.1738,0;-1.2573,-3.8337,0;.8064,1.0907,0;-.788,1.6214,0;-1.6351,1.441,0;
Duplicates	DB00851_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00851_t1.sdf