CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03479 (3760)

Formula C₉H₁₄N₂O₇

MW 262.22

InChIKey RIUIMUSXAGXXON-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -3.3952

PSA 139.56

MR 61.2359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.59798

PM7_Total_Energy_ev -3734.00173

PM7_Electronic_Energy_ev -24378.30584

PM7_Dipole_Debye 2.30392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 247.66

PM7_COSMO_Volue_cubic_ang 276.02

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 9.997

PM7_Global_Hardness_ev 4.9985

PM7_Global_Softness_ev 0.20006001800540163

PM7_Chemical_Potential_ev -5.4085

PM7_Electronigativity_ev 5.4085

PM7_Back_Donation_Energy_ev -1.249625

PM7_Electrophilicity_ev 2.926065044513354

OPENEYE_Name (5~{S},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-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)N1C

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

InChI 1/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/f/h10H

InChI_3D 1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1

AuxInfo 1/1/N:8,9,6,4,3,5,1,2,7,10,11,18,16,15,17,12,13,14/F:m/rA:32cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;;s6;s2s7;s1s2s8;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;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;4.3761,1.0992,0;.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;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;4.672,.6962,0;4.0802,1.5022,0;4.7791,1.3951,0;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;

Duplicates DB03479

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.sdf

Formula	C₉H₁₄N₂O₇
MW	262.22
InChIKey	RIUIMUSXAGXXON-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-3.3952
PSA	139.56
MR	61.2359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.59798
PM7_Total_Energy_ev	-3734.00173
PM7_Electronic_Energy_ev	-24378.30584
PM7_Dipole_Debye	2.30392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	247.66
PM7_COSMO_Volue_cubic_ang	276.02
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	9.997
PM7_Global_Hardness_ev	4.9985
PM7_Global_Softness_ev	0.20006001800540163
PM7_Chemical_Potential_ev	-5.4085
PM7_Electronigativity_ev	5.4085
PM7_Back_Donation_Energy_ev	-1.249625
PM7_Electrophilicity_ev	2.926065044513354
OPENEYE_Name	(5~{S},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-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)N1C
Canonical_SMILES	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/f/h10H
InChI_3D	1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1
AuxInfo	1/1/N:8,9,6,4,3,5,1,2,7,10,11,18,16,15,17,12,13,14/F:m/rA:32cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;;s6;s2s7;s1s2s8;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;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;4.3761,1.0992,0;.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;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;4.672,.6962,0;4.0802,1.5022,0;4.7791,1.3951,0;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;
Duplicates	DB03479
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03479.sdf