CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03861_p0 (4154)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey IWVRQJNSUOIUFV-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -1.8982

PSA 101.82

MR 51.6598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.11923

PM7_Total_Energy_ev -2752.74085

PM7_Electronic_Energy_ev -16583.67125

PM7_Dipole_Debye 5.16823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 222.01

PM7_COSMO_Volue_cubic_ang 237.98

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 1.8832991236380863

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

SMILES C(=O)(C)NC1C(C(C(CN1)CO)O)O

Canonical_SMILES OC[C@H]1CN[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)/f/h10H

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)/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:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;1.1526,3.5291,0;.9521,-1.8113,0;2.9122,.4164,0;-1.4809,-2.4709,0;

Duplicates DB03861_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	IWVRQJNSUOIUFV-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-1.8982
PSA	101.82
MR	51.6598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.11923
PM7_Total_Energy_ev	-2752.74085
PM7_Electronic_Energy_ev	-16583.67125
PM7_Dipole_Debye	5.16823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	222.01
PM7_COSMO_Volue_cubic_ang	237.98
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	1.8832991236380863
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-2-piperidyl]acetamide
SMILES	C(=O)(C)NC1C(C(C(CN1)CO)O)O
Canonical_SMILES	OC[C@H]1CN[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)/f/h10H
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)/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:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;1.1526,3.5291,0;.9521,-1.8113,0;2.9122,.4164,0;-1.4809,-2.4709,0;
Duplicates	DB03861_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03861_p0.sdf