CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03657 (3940)

Formula C₈H₁₅NO₇

MW 237.21

InChIKey IZZJOGWXTFEDLL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -2.4668

PSA 128.48

MR 48.6639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.96162

PM7_Total_Energy_ev -3438.59036

PM7_Electronic_Energy_ev -20679.94103

PM7_Dipole_Debye 3.20151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.214

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 241.91

PM7_COSMO_Volue_cubic_ang 255.61

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 10.214

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 2.4316547206165704

OPENEYE_Name methyl ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamate

SMILES C(=O)(NC1C(C(C(C(O1)CO)O)O)O)OC

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

InChI 1/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/f/h9H

InChI_3D 1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1

AuxInfo 1/1/N:7,8,5,3,2,4,6,1,9,15,13,12,14,10,16,11/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1s6;d1;s5s6;s2;s3;s4;s8;s1s7;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8239,2.012,0;-1.4725,3.1448,0;1.2132,2.441,0;2.5444,3.5492,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.8385,1.8422,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.9088,1.5193,0;3.7391,2.5048,0;4.3167,2.0969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB03657

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.sdf

Formula	C₈H₁₅NO₇
MW	237.21
InChIKey	IZZJOGWXTFEDLL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-2.4668
PSA	128.48
MR	48.6639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.96162
PM7_Total_Energy_ev	-3438.59036
PM7_Electronic_Energy_ev	-20679.94103
PM7_Dipole_Debye	3.20151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.214
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	241.91
PM7_COSMO_Volue_cubic_ang	255.61
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	10.214
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	2.4316547206165704
OPENEYE_Name	methyl ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamate
SMILES	C(=O)(NC1C(C(C(C(O1)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/f/h9H
InChI_3D	1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1
AuxInfo	1/1/N:7,8,5,3,2,4,6,1,9,15,13,12,14,10,16,11/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1s6;d1;s5s6;s2;s3;s4;s8;s1s7;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8239,2.012,0;-1.4725,3.1448,0;1.2132,2.441,0;2.5444,3.5492,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.8385,1.8422,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.9088,1.5193,0;3.7391,2.5048,0;4.3167,2.0969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB03657
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03657.sdf