CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04404_p0 (4715)

Formula C₉H₁₆N₂O₄

MW 216.24

InChIKey MKJAYSJDHSEFRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -2.5491

PSA 85.52

MR 55.6264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.00876

PM7_Total_Energy_ev -2874.5027

PM7_Electronic_Energy_ev -17901.05923

PM7_Dipole_Debye 2.05356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev 1.015

PM7_COSMO_Area_square_ang 236.29

PM7_COSMO_Volue_cubic_ang 252.08

PM7_Electron_Affinity_ev -1.015

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 9.704

PM7_Global_Hardness_ev 4.852

PM7_Global_Softness_ev 0.20610057708161583

PM7_Chemical_Potential_ev -3.837

PM7_Electronigativity_ev 3.837

PM7_Back_Donation_Energy_ev -1.213

PM7_Electrophilicity_ev 1.5171649835119538

OPENEYE_Name (3~{a}~{R},4~{R},5~{R},6~{R},6~{a}~{S})-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazole-4,5-diol

SMILES C1(=NC2C(O1)C(C(C2O)O)CO)N(C)C

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2[C@H]1OC(=N2)N(C)C)O

InChI 1/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3

InChI_3D 1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1

AuxInfo 1/0/N:7,8,9,2,3,5,6,4,1,10,11,15,13,14,12/E:(1,2)/rA:31cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;;;s2;d1s3;s1s7s8;s1s4;s5;s6;s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s13;s14;s15;/rC:3.0782,-.0149,0;.5915,.8064,0;1.5367,-.5071,0;1.5413,.493,0;;.5842,-.8118,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;2.4863,-.821,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;1.2887,-2.4137,0;1.7215,3.3135,0;.1596,1.0584,0;1.5343,-1.0071,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;.8547,2.6073,0;1.7664,2.1964,0;-1.7806,-1.0084,0;.993,-2.8169,0;1.4294,3.7194,0;

Duplicates DB04404_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.sdf

Formula	C₉H₁₆N₂O₄
MW	216.24
InChIKey	MKJAYSJDHSEFRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-2.5491
PSA	85.52
MR	55.6264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.00876
PM7_Total_Energy_ev	-2874.5027
PM7_Electronic_Energy_ev	-17901.05923
PM7_Dipole_Debye	2.05356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	1.015
PM7_COSMO_Area_square_ang	236.29
PM7_COSMO_Volue_cubic_ang	252.08
PM7_Electron_Affinity_ev	-1.015
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	9.704
PM7_Global_Hardness_ev	4.852
PM7_Global_Softness_ev	0.20610057708161583
PM7_Chemical_Potential_ev	-3.837
PM7_Electronigativity_ev	3.837
PM7_Back_Donation_Energy_ev	-1.213
PM7_Electrophilicity_ev	1.5171649835119538
OPENEYE_Name	(3~{a}~{R},4~{R},5~{R},6~{R},6~{a}~{S})-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazole-4,5-diol
SMILES	C1(=NC2C(O1)C(C(C2O)O)CO)N(C)C
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2[C@H]1OC(=N2)N(C)C)O
InChI	1/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3
InChI_3D	1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
AuxInfo	1/0/N:7,8,9,2,3,5,6,4,1,10,11,15,13,14,12/E:(1,2)/rA:31cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;;;s2;d1s3;s1s7s8;s1s4;s5;s6;s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s13;s14;s15;/rC:3.0782,-.0149,0;.5915,.8064,0;1.5367,-.5071,0;1.5413,.493,0;;.5842,-.8118,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;2.4863,-.821,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;1.2887,-2.4137,0;1.7215,3.3135,0;.1596,1.0584,0;1.5343,-1.0071,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;.8547,2.6073,0;1.7664,2.1964,0;-1.7806,-1.0084,0;.993,-2.8169,0;1.4294,3.7194,0;
Duplicates	DB04404_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04404_p0.sdf