CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12834_s0_p7 (10607)

Formula C₇H₁₂N₃O₃

MW 186.19

InChIKey KPQZUUQMTUIKBP-FKZJECGCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.02

logP 1.2179

PSA 86.77

MR 49.0155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.79035

PM7_Total_Energy_ev -2456.12297

PM7_Electronic_Energy_ev -13980.88276

PM7_Dipole_Debye 10.0565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.462

PM7_LUMO_Energy_ev -5.311

PM7_COSMO_Area_square_ang 205.8

PM7_COSMO_Volue_cubic_ang 218.54

PM7_Electron_Affinity_ev 5.311

PM7_Ionization_Energy_ev 14.462

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -9.8865

PM7_Electronigativity_ev 9.8865

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 10.681114878155393

OPENEYE_Name (2~{S})-1-(2-methyl-5-nitro-imidazol-3-ium-1-yl)propan-2-ol

SMILES c1(c[nH+]c(n1CC(C)O)C)N(=O)=O

Canonical_SMILES C[C@@H](Cn1c(C)[nH]cc1N(=O)=O)O

InChI 1/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3/p+1/fC7H12N3O3/h8H/q+1

InChI_3D 1S/C7H12N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,8,11H,4H2,1-2H3/t5-/m0/s1

AuxInfo 1/1/N:5,4,3,6,7,2,1,8,9,10,13,11,12/E:(12,13)/F:m/E:m/CRV:10.5/rA:25cCCCCCCCN+NNOOOHHHHHHHHHHHH/rB:;d1;s2;;;s5s6;d2s3;s1s2s6;s1;d10;d10;s7;s4;s4;s4;s5;s5;s5;s6;s6;s7;s13;s8;s3;/rC:;1.3131,.9519,0;-.3065,.9519,0;2.2646,1.2597,0;2.762,-2.4291,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.3654,-2.2062,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.0554,-2.8339,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.4171,-2.7036,0;.4999,2.0426,0;-.7821,1.1062,0;

Duplicates DB12834_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.sdf

Formula	C₇H₁₂N₃O₃
MW	186.19
InChIKey	KPQZUUQMTUIKBP-FKZJECGCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.02
logP	1.2179
PSA	86.77
MR	49.0155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.79035
PM7_Total_Energy_ev	-2456.12297
PM7_Electronic_Energy_ev	-13980.88276
PM7_Dipole_Debye	10.0565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.462
PM7_LUMO_Energy_ev	-5.311
PM7_COSMO_Area_square_ang	205.8
PM7_COSMO_Volue_cubic_ang	218.54
PM7_Electron_Affinity_ev	5.311
PM7_Ionization_Energy_ev	14.462
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-9.8865
PM7_Electronigativity_ev	9.8865
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	10.681114878155393
OPENEYE_Name	(2~{S})-1-(2-methyl-5-nitro-imidazol-3-ium-1-yl)propan-2-ol
SMILES	c1(c[nH+]c(n1CC(C)O)C)N(=O)=O
Canonical_SMILES	C[C@@H](Cn1c(C)[nH]cc1N(=O)=O)O
InChI	1/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3/p+1/fC7H12N3O3/h8H/q+1
InChI_3D	1S/C7H12N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,8,11H,4H2,1-2H3/t5-/m0/s1
AuxInfo	1/1/N:5,4,3,6,7,2,1,8,9,10,13,11,12/E:(12,13)/F:m/E:m/CRV:10.5/rA:25cCCCCCCCN+NNOOOHHHHHHHHHHHH/rB:;d1;s2;;;s5s6;d2s3;s1s2s6;s1;d10;d10;s7;s4;s4;s4;s5;s5;s5;s6;s6;s7;s13;s8;s3;/rC:;1.3131,.9519,0;-.3065,.9519,0;2.2646,1.2597,0;2.762,-2.4291,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.3654,-2.2062,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.0554,-2.8339,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.4171,-2.7036,0;.4999,2.0426,0;-.7821,1.1062,0;
Duplicates	DB12834_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12834_s0_p7.sdf