CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02447 (2719)

Formula C₈H₁₂N₂O₈

MW 264.19

InChIKey IHDZZZHACPJCFJ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.78

logP -3.6358

PSA 159.79

MR 57.1584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.72309

PM7_Total_Energy_ev -3877.55071

PM7_Electronic_Energy_ev -24571.42749

PM7_Dipole_Debye 3.72038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 240.06

PM7_COSMO_Volue_cubic_ang 264.78

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 3.254150262881178

OPENEYE_Name (5~{S},7~{R},8~{S},9~{S},10~{R})-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

SMILES C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1O

Canonical_SMILES OC[C@H]1O[C@@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/f/h9H

InChI_3D 1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1

AuxInfo 1/1/N:8,6,4,3,5,1,2,7,9,10,17,15,14,16,11,12,18,13/F:m/rA:30cCCCCCCCCNNOOOOOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;s1s2;d1;d2;s6s7;s3;s4;s5;s8;s10;s3;s4;s5;s6;s8;s8;s9;s14;s15;s16;s17;s18;/rC:2.6088,.8144,0;3.575,-.5016,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;2.617,-.8182,0;3.57,.5074,0;2.2951,1.7639,0;4.3869,-1.0853,0;1.5163,-.869,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;4.3761,1.0992,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;2.4649,-1.2945,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;4.3213,1.5962,0;

Duplicates DB02447

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.sdf

Formula	C₈H₁₂N₂O₈
MW	264.19
InChIKey	IHDZZZHACPJCFJ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.78
logP	-3.6358
PSA	159.79
MR	57.1584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.72309
PM7_Total_Energy_ev	-3877.55071
PM7_Electronic_Energy_ev	-24571.42749
PM7_Dipole_Debye	3.72038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	240.06
PM7_COSMO_Volue_cubic_ang	264.78
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	3.254150262881178
OPENEYE_Name	(5~{S},7~{R},8~{S},9~{S},10~{R})-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILES	C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1O
Canonical_SMILES	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/f/h9H
InChI_3D	1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1
AuxInfo	1/1/N:8,6,4,3,5,1,2,7,9,10,17,15,14,16,11,12,18,13/F:m/rA:30cCCCCCCCCNNOOOOOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;s1s2;d1;d2;s6s7;s3;s4;s5;s8;s10;s3;s4;s5;s6;s8;s8;s9;s14;s15;s16;s17;s18;/rC:2.6088,.8144,0;3.575,-.5016,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;2.617,-.8182,0;3.57,.5074,0;2.2951,1.7639,0;4.3869,-1.0853,0;1.5163,-.869,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;4.3761,1.0992,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;2.4649,-1.2945,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;4.3213,1.5962,0;
Duplicates	DB02447
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02447.sdf