CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03861_p7 (4155)

Formula C₈H₁₇N₂O₄

MW 205.23

InChIKey IWVRQJNSUOIUFV-RNBJJZOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -1.684

PSA 106.4

MR 52.6225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.77412

PM7_Total_Energy_ev -2759.86169

PM7_Electronic_Energy_ev -16880.22698

PM7_Dipole_Debye 2.84138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.922

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 228.1

PM7_COSMO_Volue_cubic_ang 244.57

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 13.922

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -8.856

PM7_Electronigativity_ev 8.856

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 7.740696407422029

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-ium-2-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(C[NH2+]1)CO)O)O

Canonical_SMILES OC[C@H]1C[NH2+][C@@H]([C@H]([C@H]1O)O)NC(=O)C

InChI 1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/p+1/fC8H17N2O4/h9-10H/q+1

InChI_3D 1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/p+1/t5-,6+,7+,8-/m1/s1

AuxInfo 1/1/N:7,2,8,1,3,4,5,6,9,10,14,11,12,13/F:m/rA:31cCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1;s3;s2s6;s1s6;d1;s4;s5;s8;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s13;s14;s9;/rC:2.458,3.3146,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.8037,4.2529,0;-1.4629,-1.1481,0;0,2.0104,0;1.4725,3.1448,0;3.0978,2.546,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8031,-2.0885,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2729,4.08,0;2.3345,4.4258,0;2.9766,4.7221,0;-.9927,-1.3182,0;-1.933,-.978,0;-.3221,2.3928,0;1.1526,3.5291,0;.9521,-1.8113,0;2.9122,.4164,0;-1.4809,-2.4709,0;.3221,2.3928,0;

Duplicates DB03861_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.sdf

Formula	C₈H₁₇N₂O₄
MW	205.23
InChIKey	IWVRQJNSUOIUFV-RNBJJZOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-1.684
PSA	106.4
MR	52.6225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.77412
PM7_Total_Energy_ev	-2759.86169
PM7_Electronic_Energy_ev	-16880.22698
PM7_Dipole_Debye	2.84138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.922
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	228.1
PM7_COSMO_Volue_cubic_ang	244.57
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	13.922
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-8.856
PM7_Electronigativity_ev	8.856
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	7.740696407422029
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-ium-2-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(C[NH2+]1)CO)O)O
Canonical_SMILES	OC[C@H]1C[NH2+][C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/p+1/fC8H17N2O4/h9-10H/q+1
InChI_3D	1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/p+1/t5-,6+,7+,8-/m1/s1
AuxInfo	1/1/N:7,2,8,1,3,4,5,6,9,10,14,11,12,13/F:m/rA:31cCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1;s3;s2s6;s1s6;d1;s4;s5;s8;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s13;s14;s9;/rC:2.458,3.3146,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.8037,4.2529,0;-1.4629,-1.1481,0;0,2.0104,0;1.4725,3.1448,0;3.0978,2.546,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.8031,-2.0885,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2729,4.08,0;2.3345,4.4258,0;2.9766,4.7221,0;-.9927,-1.3182,0;-1.933,-.978,0;-.3221,2.3928,0;1.1526,3.5291,0;.9521,-1.8113,0;2.9122,.4164,0;-1.4809,-2.4709,0;.3221,2.3928,0;
Duplicates	DB03861_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p7.sdf