CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3336_p0 (1183)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey XOCBOVUINUHZJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -1.1187

PSA 72.72

MR 41.7751

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.75661

PM7_Total_Energy_ev -2107.65393

PM7_Electronic_Energy_ev -11819.45868

PM7_Dipole_Debye 4.85768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 1.768

PM7_COSMO_Area_square_ang 172.37

PM7_COSMO_Volue_cubic_ang 184.82

PM7_Electron_Affinity_ev -1.768

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 11.293

PM7_Global_Hardness_ev 5.6465

PM7_Global_Softness_ev 0.17710085893916586

PM7_Chemical_Potential_ev -3.8785

PM7_Electronigativity_ev 3.8785

PM7_Back_Donation_Energy_ev -1.411625

PM7_Electrophilicity_ev 1.3320430576463296

OPENEYE_Name (1~{R},2~{R},3~{R},5~{R})-8-azabicyclo[3.2.1]octane-1,2,3-triol

SMILES C1CC2(C(C(CC1N2)O)O)O

Canonical_SMILES O[C@@H]1C[C@H]2CC[C@@]([C@@H]1O)(N2)O

InChI 1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2

InChI_3D 1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5-,6-,7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4s7;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-1.6002,2.4331,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2032,2.7371,0;.4938,-.0786,0;-1.2438,.7236,0;-2.0214,4.3264,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;

Duplicates ChEBI3336_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	XOCBOVUINUHZJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-1.1187
PSA	72.72
MR	41.7751
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.75661
PM7_Total_Energy_ev	-2107.65393
PM7_Electronic_Energy_ev	-11819.45868
PM7_Dipole_Debye	4.85768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	1.768
PM7_COSMO_Area_square_ang	172.37
PM7_COSMO_Volue_cubic_ang	184.82
PM7_Electron_Affinity_ev	-1.768
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	11.293
PM7_Global_Hardness_ev	5.6465
PM7_Global_Softness_ev	0.17710085893916586
PM7_Chemical_Potential_ev	-3.8785
PM7_Electronigativity_ev	3.8785
PM7_Back_Donation_Energy_ev	-1.411625
PM7_Electrophilicity_ev	1.3320430576463296
OPENEYE_Name	(1~{R},2~{R},3~{R},5~{R})-8-azabicyclo[3.2.1]octane-1,2,3-triol
SMILES	C1CC2(C(C(CC1N2)O)O)O
Canonical_SMILES	O[C@@H]1C[C@H]2CC[C@@]([C@@H]1O)(N2)O
InChI	1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2
InChI_3D	1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5-,6-,7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4s7;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-1.6002,2.4331,0;;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-.4952,-.8688,0;-.9801,-.0004,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2032,2.7371,0;.4938,-.0786,0;-1.2438,.7236,0;-2.0214,4.3264,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;
Duplicates	ChEBI3336_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p0.sdf