CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178343_p0 (94475)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey DJTRTWALNSXKOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP -2.1479

PSA 92.95

MR 42.9369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.27499

PM7_Total_Energy_ev -2402.98631

PM7_Electronic_Energy_ev -13801.10628

PM7_Dipole_Debye 4.49754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 1.631

PM7_COSMO_Area_square_ang 177.52

PM7_COSMO_Volue_cubic_ang 193.54

PM7_Electron_Affinity_ev -1.631

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 11.242

PM7_Global_Hardness_ev 5.621

PM7_Global_Softness_ev 0.1779042874933286

PM7_Chemical_Potential_ev -3.99

PM7_Electronigativity_ev 3.99

PM7_Back_Donation_Energy_ev -1.40525

PM7_Electrophilicity_ev 1.4161270236612702

OPENEYE_Name (1~{R},2~{R},4~{S},5~{R},7~{S})-8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol

SMILES C1C2C(CC(C(C1O)(N2)O)O)O

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

InChI 1/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2

InChI_3D 1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,10,9,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2;s4s6;s3s7;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:-3.2953,1.6952,0;;-1.6002,2.4331,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-3.5365,-.2241,0;-.0721,2.6702,0;-1.1014,-.7406,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1898,0;.4938,-.0786,0;-.2476,-.4344,0;-1.2032,2.7371,0;-4.1641,.8295,0;.1488,1.6898,0;-1.2438,.7236,0;-2.0214,4.3264,0;-3.9329,-.5289,0;.4134,2.7896,0;-1.5692,-.9172,0;-2.5118,.128,0;

Duplicates ChEBI178343_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	DJTRTWALNSXKOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	-2.1479
PSA	92.95
MR	42.9369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.27499
PM7_Total_Energy_ev	-2402.98631
PM7_Electronic_Energy_ev	-13801.10628
PM7_Dipole_Debye	4.49754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	1.631
PM7_COSMO_Area_square_ang	177.52
PM7_COSMO_Volue_cubic_ang	193.54
PM7_Electron_Affinity_ev	-1.631
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	11.242
PM7_Global_Hardness_ev	5.621
PM7_Global_Softness_ev	0.1779042874933286
PM7_Chemical_Potential_ev	-3.99
PM7_Electronigativity_ev	3.99
PM7_Back_Donation_Energy_ev	-1.40525
PM7_Electrophilicity_ev	1.4161270236612702
OPENEYE_Name	(1~{R},2~{R},4~{S},5~{R},7~{S})-8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol
SMILES	C1C2C(CC(C(C1O)(N2)O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O)[C@]2(N[C@@H]1C[C@@H]2O)O
InChI	1/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2
InChI_3D	1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,10,9,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2;s4s6;s3s7;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:-3.2953,1.6952,0;;-1.6002,2.4331,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-2.1336,1.3957,0;-1.9728,3.8288,0;-3.5365,-.2241,0;-.0721,2.6702,0;-1.1014,-.7406,0;-2.0901,.3966,0;-3.7918,1.7539,0;-3.3682,2.1898,0;.4938,-.0786,0;-.2476,-.4344,0;-1.2032,2.7371,0;-4.1641,.8295,0;.1488,1.6898,0;-1.2438,.7236,0;-2.0214,4.3264,0;-3.9329,-.5289,0;.4134,2.7896,0;-1.5692,-.9172,0;-2.5118,.128,0;
Duplicates	ChEBI178343_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178343_p0.sdf