CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03835 (4129)

Formula C₁₀H₁₅N₃O₈

MW 305.24

InChIKey MAHIOGAAEAWGLR-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.42

logP -3.583

PSA 168.66

MR 69.0446

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.31598

PM7_Total_Energy_ev -4351.11538

PM7_Electronic_Energy_ev -30322.61417

PM7_Dipole_Debye 1.83754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 281.41

PM7_COSMO_Volue_cubic_ang 317.91

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 3.0810329724924173

OPENEYE_Name ~{N}-[(5~{S},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

SMILES C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1NC(=O)C

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

InChI 1/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/f/h11-12H

InChI_3D 1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1

AuxInfo 1/1/N:9,10,3,7,5,4,6,1,2,8,11,13,12,21,16,19,18,20,14,15,17/F:m/rA:36cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s3;s7;s2s8;s1s2;s3s12;d1;d2;d3;s7s8;s4;s5;s6;s10;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s13;s18;s19;s20;s21;/rC:2.6088,.8144,0;3.575,-.5016,0;4.2666,2.0932,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;5.0727,2.685,0;.8139,-2.5919,0;2.617,-.8182,0;3.57,.5074,0;4.3761,1.0992,0;2.2951,1.7639,0;4.3869,-1.0853,0;3.351,2.4954,0;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;5.3686,2.282,0;4.7768,3.088,0;5.4757,2.9809,0;1.3062,-2.5043,0;.3217,-2.6795,0;2.4649,-1.2945,0;4.8339,.8981,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;

Duplicates DB03835

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.sdf

Formula	C₁₀H₁₅N₃O₈
MW	305.24
InChIKey	MAHIOGAAEAWGLR-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.42
logP	-3.583
PSA	168.66
MR	69.0446
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.31598
PM7_Total_Energy_ev	-4351.11538
PM7_Electronic_Energy_ev	-30322.61417
PM7_Dipole_Debye	1.83754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	281.41
PM7_COSMO_Volue_cubic_ang	317.91
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	3.0810329724924173
OPENEYE_Name	~{N}-[(5~{S},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide
SMILES	C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/f/h11-12H
InChI_3D	1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1
AuxInfo	1/1/N:9,10,3,7,5,4,6,1,2,8,11,13,12,21,16,19,18,20,14,15,17/F:m/rA:36cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s3;s7;s2s8;s1s2;s3s12;d1;d2;d3;s7s8;s4;s5;s6;s10;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s13;s18;s19;s20;s21;/rC:2.6088,.8144,0;3.575,-.5016,0;4.2666,2.0932,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;5.0727,2.685,0;.8139,-2.5919,0;2.617,-.8182,0;3.57,.5074,0;4.3761,1.0992,0;2.2951,1.7639,0;4.3869,-1.0853,0;3.351,2.4954,0;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;5.3686,2.282,0;4.7768,3.088,0;5.4757,2.9809,0;1.3062,-2.5043,0;.3217,-2.6795,0;2.4649,-1.2945,0;4.8339,.8981,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;
Duplicates	DB03835
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03835.sdf