CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03862 (4156)

Formula C₅H₁₁NO₄

MW 149.15

InChIKey KHVCOYGKHDJPBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -2.0673

PSA 81.95

MR 35.3221

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.89604

PM7_Total_Energy_ev -2128.674

PM7_Electronic_Energy_ev -10375.98622

PM7_Dipole_Debye 3.13013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 170.19

PM7_COSMO_Volue_cubic_ang 170.98

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 10.947

PM7_Global_Hardness_ev 5.4735

PM7_Global_Softness_ev 0.18269845619804512

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -1.368375

PM7_Electrophilicity_ev 1.7067695487348131

OPENEYE_Name (4~{R},5~{S},6~{R})-6-(hydroxymethyl)oxazinane-4,5-diol

SMILES C1C(C(C(ON1)CO)O)O

Canonical_SMILES OC[C@H]1ONC[C@H]([C@@H]1O)O

InChI 1/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2

InChI_3D 1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1

AuxInfo 1/0/N:1,5,2,4,3,6,10,8,9,7/rA:21cCCCCCNOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s4s6;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;/rC:.8675,.4975,0;;-.8675,.4975,0;-.8675,1.5027,0;-1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.3012,1.7514,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;

Duplicates DB03862

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.sdf

Formula	C₅H₁₁NO₄
MW	149.15
InChIKey	KHVCOYGKHDJPBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-2.0673
PSA	81.95
MR	35.3221
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.89604
PM7_Total_Energy_ev	-2128.674
PM7_Electronic_Energy_ev	-10375.98622
PM7_Dipole_Debye	3.13013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	170.19
PM7_COSMO_Volue_cubic_ang	170.98
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	10.947
PM7_Global_Hardness_ev	5.4735
PM7_Global_Softness_ev	0.18269845619804512
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-1.368375
PM7_Electrophilicity_ev	1.7067695487348131
OPENEYE_Name	(4~{R},5~{S},6~{R})-6-(hydroxymethyl)oxazinane-4,5-diol
SMILES	C1C(C(C(ON1)CO)O)O
Canonical_SMILES	OC[C@H]1ONC[C@H]([C@@H]1O)O
InChI	1/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2
InChI_3D	1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
AuxInfo	1/0/N:1,5,2,4,3,6,10,8,9,7/rA:21cCCCCCNOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s4s6;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;/rC:.8675,.4975,0;;-.8675,.4975,0;-.8675,1.5027,0;-1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.3012,1.7514,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;
Duplicates	DB03862
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03862.sdf