CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30449_p0 (8886)

Formula C₇H₁₅NO₄

MW 177.2

InChIKey GSQYAWMREAXBHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -1.8911

PSA 106.94

MR 41.0036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.98332

PM7_Total_Energy_ev -2430.14076

PM7_Electronic_Energy_ev -13710.29631

PM7_Dipole_Debye 2.3136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev 1.714

PM7_COSMO_Area_square_ang 193.33

PM7_COSMO_Volue_cubic_ang 209.24

PM7_Electron_Affinity_ev -1.714

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 11.582

PM7_Global_Hardness_ev 5.791

PM7_Global_Softness_ev 0.17268174753928509

PM7_Chemical_Potential_ev -4.077

PM7_Electronigativity_ev 4.077

PM7_Back_Donation_Energy_ev -1.44775

PM7_Electrophilicity_ev 1.4351518735969608

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},6~{R})-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol

SMILES C1C(C(C(C(C1N)O)O)O)CO

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

InChI 1/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2

InChI_3D 1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1

AuxInfo 1/0/N:1,7,2,3,4,5,6,8,12,9,10,11/rA:27cCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.933,-.978,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.4809,-2.4709,0;

Duplicates ChEBI30449_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.sdf

Formula	C₇H₁₅NO₄
MW	177.2
InChIKey	GSQYAWMREAXBHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-1.8911
PSA	106.94
MR	41.0036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.98332
PM7_Total_Energy_ev	-2430.14076
PM7_Electronic_Energy_ev	-13710.29631
PM7_Dipole_Debye	2.3136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	1.714
PM7_COSMO_Area_square_ang	193.33
PM7_COSMO_Volue_cubic_ang	209.24
PM7_Electron_Affinity_ev	-1.714
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	11.582
PM7_Global_Hardness_ev	5.791
PM7_Global_Softness_ev	0.17268174753928509
PM7_Chemical_Potential_ev	-4.077
PM7_Electronigativity_ev	4.077
PM7_Back_Donation_Energy_ev	-1.44775
PM7_Electrophilicity_ev	1.4351518735969608
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},6~{R})-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILES	C1C(C(C(C(C1N)O)O)O)CO
Canonical_SMILES	OC[C@H]1C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2
InChI_3D	1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1
AuxInfo	1/0/N:1,7,2,3,4,5,6,8,12,9,10,11/rA:27cCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.933,-.978,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.4809,-2.4709,0;
Duplicates	ChEBI30449_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p0.sdf