CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00916_t0 (1063)

Formula C₆H₉N₃O₃

MW 171.16

InChIKey VAOCPAMSLUNLGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 0.5066

PSA 87.71

MR 41.6653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.79564

PM7_Total_Energy_ev -2299.47843

PM7_Electronic_Energy_ev -11913.11534

PM7_Dipole_Debye 4.92357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 186.37

PM7_COSMO_Volue_cubic_ang 191.31

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 3.4232133300297325

OPENEYE_Name 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol

SMILES c1c(n(c(n1)C)CCO)[N+](=O)[O-]

Canonical_SMILES OCCn1c(C)ncc1[N](=O)O

InChI 1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

InChI_3D 1S/C6H10N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3,(H,11,12)

AuxInfo 1/0/N:4,5,6,1,3,2,7,8,9,12,10,11/E:(11,12)/CRV:9.5/rA:21nCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;s2;s9;d9;s6;s1;s4;s4;s4;s5;s5;s6;s6;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.4961,4.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.0627,4.7919,0;

Duplicates DB00916_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.sdf

Formula	C₆H₉N₃O₃
MW	171.16
InChIKey	VAOCPAMSLUNLGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	0.5066
PSA	87.71
MR	41.6653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.79564
PM7_Total_Energy_ev	-2299.47843
PM7_Electronic_Energy_ev	-11913.11534
PM7_Dipole_Debye	4.92357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	186.37
PM7_COSMO_Volue_cubic_ang	191.31
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	3.4232133300297325
OPENEYE_Name	2-(2-methyl-5-nitro-imidazol-1-yl)ethanol
SMILES	c1c(n(c(n1)C)CCO)[N+](=O)[O-]
Canonical_SMILES	OCCn1c(C)ncc1[N](=O)O
InChI	1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChI_3D	1S/C6H10N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3,(H,11,12)
AuxInfo	1/0/N:4,5,6,1,3,2,7,8,9,12,10,11/E:(11,12)/CRV:9.5/rA:21nCCCCCCNNN+O-OOHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;s2;s9;d9;s6;s1;s4;s4;s4;s5;s5;s6;s6;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.4961,4.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.0627,4.7919,0;
Duplicates	DB00916_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t0.sdf