CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3336_p7 (1184)

Formula C₇H₁₄NO₃

MW 160.19

InChIKey XOCBOVUINUHZJA-QUGUAIHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.9045

PSA 77.3

MR 42.7378

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.53551

PM7_Total_Energy_ev -2114.89535

PM7_Electronic_Energy_ev -12142.63275

PM7_Dipole_Debye 4.34846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.992

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 174.54

PM7_COSMO_Volue_cubic_ang 188.02

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 14.992

PM7_Energy_Gap_ev 11.282

PM7_Global_Hardness_ev 5.641

PM7_Global_Softness_ev 0.17727353306151392

PM7_Chemical_Potential_ev -9.351

PM7_Electronigativity_ev 9.351

PM7_Back_Donation_Energy_ev -1.41025

PM7_Electrophilicity_ev 7.750505318205992

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

SMILES C1CC2(C(C(CC1[NH2+]2)O)O)O

Canonical_SMILES O[C@@H]1C[C@H]2CC[C@@]([C@@H]1O)([NH2+]2)O

InChI 1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/fC7H14NO3/h8H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:25cCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4s7;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s8;/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;-2.4162,4.06,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-1.5826,4.1415,0;

Duplicates ChEBI3336_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.sdf

Formula	C₇H₁₄NO₃
MW	160.19
InChIKey	XOCBOVUINUHZJA-QUGUAIHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.9045
PSA	77.3
MR	42.7378
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.53551
PM7_Total_Energy_ev	-2114.89535
PM7_Electronic_Energy_ev	-12142.63275
PM7_Dipole_Debye	4.34846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.992
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	174.54
PM7_COSMO_Volue_cubic_ang	188.02
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	14.992
PM7_Energy_Gap_ev	11.282
PM7_Global_Hardness_ev	5.641
PM7_Global_Softness_ev	0.17727353306151392
PM7_Chemical_Potential_ev	-9.351
PM7_Electronigativity_ev	9.351
PM7_Back_Donation_Energy_ev	-1.41025
PM7_Electrophilicity_ev	7.750505318205992
OPENEYE_Name	(1~{R},2~{R},3~{R},5~{R})-8-azoniabicyclo[3.2.1]octane-1,2,3-triol
SMILES	C1CC2(C(C(CC1[NH2+]2)O)O)O
Canonical_SMILES	O[C@@H]1C[C@H]2CC[C@@]([C@@H]1O)([NH2+]2)O
InChI	1/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/fC7H14NO3/h8H/q+1
InChI_3D	1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:25cCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s2s6;s4s7;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s8;/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;-2.4162,4.06,0;-.2428,-1.3004,0;-1.4479,-.1771,0;-2.5118,.128,0;-1.5826,4.1415,0;
Duplicates	ChEBI3336_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3336_p7.sdf