CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02787_p0 (3055)

Formula C₈H₁₉NO₆

MW 225.24

InChIKey OUBSZQOZVSSBQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.19

logP -3.2589

PSA 133.41

MR 50.3425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.2818

PM7_Total_Energy_ev -3197.30896

PM7_Electronic_Energy_ev -19805.8293

PM7_Dipole_Debye 2.59794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 1.867

PM7_COSMO_Area_square_ang 245.47

PM7_COSMO_Volue_cubic_ang 269.47

PM7_Electron_Affinity_ev -1.867

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 11.451

PM7_Global_Hardness_ev 5.7255

PM7_Global_Softness_ev 0.17465723517596715

PM7_Chemical_Potential_ev -3.8585

PM7_Electronigativity_ev 3.8585

PM7_Back_Donation_Energy_ev -1.431375

PM7_Electrophilicity_ev 1.300150401711641

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-5-[[(1~{S})-1-hydroxyethyl]amino]hexane-1,2,3,4,6-pentol

SMILES CC(NC(CO)C(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N[C@@H](O)C

InChI 1/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3

InChI_3D 1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,15,12,13,14/rA:34cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1;s4s8;s2;s3;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-2.366,1.366,0;-3.5,5.3301,0;-1.5,1.866,0;-3,4.4641,0;-2,2.7321,0;-2.5,3.5981,0;0,1,0;-1,1,0;-3.2321,.866,0;-4,6.1962,0;-2.134,4.9641,0;-1.134,3.2321,0;-3.366,3.0981,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.116,.933,0;-2.616,1.799,0;-3.933,5.0801,0;-3.067,5.5801,0;-1.067,2.116,0;-3.433,4.2141,0;-2.433,2.4821,0;-2.067,3.8481,0;0,1.5,0;-1.25,.567,0;-3.2321,.366,0;-4.5,6.1962,0;-2.134,5.4641,0;-.701,2.9821,0;-3.799,3.3481,0;1.25,1.433,0;

Duplicates DB02787_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.sdf

Formula	C₈H₁₉NO₆
MW	225.24
InChIKey	OUBSZQOZVSSBQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.19
logP	-3.2589
PSA	133.41
MR	50.3425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.2818
PM7_Total_Energy_ev	-3197.30896
PM7_Electronic_Energy_ev	-19805.8293
PM7_Dipole_Debye	2.59794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	1.867
PM7_COSMO_Area_square_ang	245.47
PM7_COSMO_Volue_cubic_ang	269.47
PM7_Electron_Affinity_ev	-1.867
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	11.451
PM7_Global_Hardness_ev	5.7255
PM7_Global_Softness_ev	0.17465723517596715
PM7_Chemical_Potential_ev	-3.8585
PM7_Electronigativity_ev	3.8585
PM7_Back_Donation_Energy_ev	-1.431375
PM7_Electrophilicity_ev	1.300150401711641
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{S})-1-hydroxyethyl]amino]hexane-1,2,3,4,6-pentol
SMILES	CC(NC(CO)C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N[C@@H](O)C
InChI	1/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3
InChI_3D	1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,15,12,13,14/rA:34cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1;s4s8;s2;s3;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-2.366,1.366,0;-3.5,5.3301,0;-1.5,1.866,0;-3,4.4641,0;-2,2.7321,0;-2.5,3.5981,0;0,1,0;-1,1,0;-3.2321,.866,0;-4,6.1962,0;-2.134,4.9641,0;-1.134,3.2321,0;-3.366,3.0981,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2.116,.933,0;-2.616,1.799,0;-3.933,5.0801,0;-3.067,5.5801,0;-1.067,2.116,0;-3.433,4.2141,0;-2.433,2.4821,0;-2.067,3.8481,0;0,1.5,0;-1.25,.567,0;-3.2321,.366,0;-4.5,6.1962,0;-2.134,5.4641,0;-.701,2.9821,0;-3.799,3.3481,0;1.25,1.433,0;
Duplicates	DB02787_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p0.sdf