CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00916_t1 (1064)

Formula C₆H₁₀N₃O₃

MW 172.16

InChIKey VAOCPAMSLUNLGC-YHSUQLKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.8294

PSA 86.77

MR 44.2085

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.69968

PM7_Total_Energy_ev -2306.09769

PM7_Electronic_Energy_ev -12241.3001

PM7_Dipole_Debye 7.65996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.703

PM7_LUMO_Energy_ev -5.568

PM7_COSMO_Area_square_ang 188.12

PM7_COSMO_Volue_cubic_ang 193.72

PM7_Electron_Affinity_ev 5.568

PM7_Ionization_Energy_ev 14.703

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -10.1355

PM7_Electronigativity_ev 10.1355

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 11.245578571428572

OPENEYE_Name 2-(2-methyl-5-nitro-imidazol-3-ium-1-yl)ethanol

SMILES c1c(n(c([nH+]1)C)CCO)N(=O)=O

Canonical_SMILES OCCn1c(C)[nH]cc1N(=O)=O

InChI 1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1/fC6H10N3O3/h7H/q+1

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

AuxInfo 1/1/N:4,5,6,1,3,2,7,8,9,12,10,11/E:(11,12)/F:m/E:m/CRV:9.5/rA:22nCCCCCCN+NNOOOHHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;s2;d9;d9;s6;s1;s4;s4;s4;s5;s5;s6;s6;s7;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;1.2948,-.4048,0;.0627,4.7919,0;

Duplicates DB00916_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.sdf

Formula	C₆H₁₀N₃O₃
MW	172.16
InChIKey	VAOCPAMSLUNLGC-YHSUQLKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.8294
PSA	86.77
MR	44.2085
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.69968
PM7_Total_Energy_ev	-2306.09769
PM7_Electronic_Energy_ev	-12241.3001
PM7_Dipole_Debye	7.65996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.703
PM7_LUMO_Energy_ev	-5.568
PM7_COSMO_Area_square_ang	188.12
PM7_COSMO_Volue_cubic_ang	193.72
PM7_Electron_Affinity_ev	5.568
PM7_Ionization_Energy_ev	14.703
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-10.1355
PM7_Electronigativity_ev	10.1355
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	11.245578571428572
OPENEYE_Name	2-(2-methyl-5-nitro-imidazol-3-ium-1-yl)ethanol
SMILES	c1c(n(c([nH+]1)C)CCO)N(=O)=O
Canonical_SMILES	OCCn1c(C)[nH]cc1N(=O)=O
InChI	1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1/fC6H10N3O3/h7H/q+1
InChI_3D	1S/C6H10N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,7,10H,2-3H2,1H3
AuxInfo	1/1/N:4,5,6,1,3,2,7,8,9,12,10,11/E:(11,12)/F:m/E:m/CRV:9.5/rA:22nCCCCCCN+NNOOOHHHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s5;s2;d9;d9;s6;s1;s4;s4;s4;s5;s5;s6;s6;s7;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;1.2948,-.4048,0;.0627,4.7919,0;
Duplicates	DB00916_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00916_t1.sdf