CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178213_p0 (94349)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey GZDWTPRPLBRISA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -2.1966

PSA 84.16

MR 47.8382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.14954

PM7_Total_Energy_ev -2552.55012

PM7_Electronic_Energy_ev -15532.83014

PM7_Dipole_Debye 4.42983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 1.702

PM7_COSMO_Area_square_ang 196.05

PM7_COSMO_Volue_cubic_ang 220.15

PM7_Electron_Affinity_ev -1.702

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 11.284

PM7_Global_Hardness_ev 5.642

PM7_Global_Softness_ev 0.1772421127259837

PM7_Chemical_Potential_ev -3.94

PM7_Electronigativity_ev 3.94

PM7_Back_Donation_Energy_ev -1.4105

PM7_Electrophilicity_ev 1.3757178305565403

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S},5~{R},8~{S})-8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

SMILES C1CC2(C(C(C(C1N2C)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O)[C@]2(N([C@@H]1CC2)C)O

InChI 1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3

InChI_3D 1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/t4-,5+,6-,7+,8-/m1/s1

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10,11,12,13/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;;s3s7s8;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s8;s8;s10;s11;s12;s13;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.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;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;

Duplicates ChEBI178213_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	GZDWTPRPLBRISA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-2.1966
PSA	84.16
MR	47.8382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.14954
PM7_Total_Energy_ev	-2552.55012
PM7_Electronic_Energy_ev	-15532.83014
PM7_Dipole_Debye	4.42983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	1.702
PM7_COSMO_Area_square_ang	196.05
PM7_COSMO_Volue_cubic_ang	220.15
PM7_Electron_Affinity_ev	-1.702
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	11.284
PM7_Global_Hardness_ev	5.642
PM7_Global_Softness_ev	0.1772421127259837
PM7_Chemical_Potential_ev	-3.94
PM7_Electronigativity_ev	3.94
PM7_Back_Donation_Energy_ev	-1.4105
PM7_Electrophilicity_ev	1.3757178305565403
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},5~{R},8~{S})-8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
SMILES	C1CC2(C(C(C(C1N2C)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@]2(N([C@@H]1CC2)C)O
InChI	1/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3
InChI_3D	1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3/t4-,5+,6-,7+,8-/m1/s1
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10,11,12,13/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s2s6;;s3s7s8;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s8;s8;s8;s10;s11;s12;s13;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-.3508,1.7098,0;;-.8184,.9864,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;-.0721,2.6702,0;-.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;-1.2032,2.7371,0;.1488,1.6898,0;.4938,-.0786,0;-1.2438,.7236,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;.4134,2.7896,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;
Duplicates	ChEBI178213_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178213_p0.sdf