CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30449_p7 (8887)

Formula C₇H₁₆NO₄

MW 178.21

InChIKey GSQYAWMREAXBHF-GVCIRQQPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -3.3082

PSA 108.56

MR 42.2613

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.76038

PM7_Total_Energy_ev -2437.20438

PM7_Electronic_Energy_ev -14040.23826

PM7_Dipole_Debye 7.6015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.992

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 198.65

PM7_COSMO_Volue_cubic_ang 214.25

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 13.992

PM7_Energy_Gap_ev 10.152

PM7_Global_Hardness_ev 5.076

PM7_Global_Softness_ev 0.19700551615445233

PM7_Chemical_Potential_ev -8.916

PM7_Electronigativity_ev 8.916

PM7_Back_Donation_Energy_ev -1.269

PM7_Electrophilicity_ev 7.8304822695035465

OPENEYE_Name [(1~{S},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])O)O)O)CO

Canonical_SMILES OC[C@H]1C[C@H]([NH3+])[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/p+1/fC7H16NO4/h8H/q+1

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

AuxInfo 1/1/N:1,7,2,3,4,5,6,8,12,9,10,11/F:m/rA:28cCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/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;s8;/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;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.4809,-2.4709,0;2.5049,1.2922,0;

Duplicates ChEBI30449_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.sdf

Formula	C₇H₁₆NO₄
MW	178.21
InChIKey	GSQYAWMREAXBHF-GVCIRQQPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-3.3082
PSA	108.56
MR	42.2613
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.76038
PM7_Total_Energy_ev	-2437.20438
PM7_Electronic_Energy_ev	-14040.23826
PM7_Dipole_Debye	7.6015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.992
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	198.65
PM7_COSMO_Volue_cubic_ang	214.25
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	13.992
PM7_Energy_Gap_ev	10.152
PM7_Global_Hardness_ev	5.076
PM7_Global_Softness_ev	0.19700551615445233
PM7_Chemical_Potential_ev	-8.916
PM7_Electronigativity_ev	8.916
PM7_Back_Donation_Energy_ev	-1.269
PM7_Electrophilicity_ev	7.8304822695035465
OPENEYE_Name	[(1~{S},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])O)O)O)CO
Canonical_SMILES	OC[C@H]1C[C@H]([NH3+])[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/p+1/fC7H16NO4/h8H/q+1
InChI_3D	1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4+,5-,6+,7+/m1/s1
AuxInfo	1/1/N:1,7,2,3,4,5,6,8,12,9,10,11/F:m/rA:28cCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/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;s8;/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;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.4809,-2.4709,0;2.5049,1.2922,0;
Duplicates	ChEBI30449_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30449_p7.sdf