CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32542_s0_p0 (10328)

Formula C₇H₁₅NO₄

MW 177.2

InChIKey VXWORWYFOFDZLY-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 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -1.5742

PSA 81.95

MR 41.0591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.87654

PM7_Total_Energy_ev -2429.76756

PM7_Electronic_Energy_ev -13953.20338

PM7_Dipole_Debye 2.99992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 1.467

PM7_COSMO_Area_square_ang 196.37

PM7_COSMO_Volue_cubic_ang 212.82

PM7_Electron_Affinity_ev -1.467

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev -3.773

PM7_Electronigativity_ev 3.773

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 1.358352003816794

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)tetrahydropyran-2,3,5-triol

SMILES C1C(C(C(C(O1)O)O)NC)(C)O

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

InChI 1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3

InChI_3D 1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1

AuxInfo 1/0/N:6,7,1,3,2,4,5,8,10,11,12,9/rA:27cCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s5;;s2s7;s1s4;s3;s4;s5;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;.7807,-2.281,0;1.1236,-1.3417,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.2077,-.4429,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.6999,-.5306,0;

Duplicates ChEBI32542_s0_p0;ChEBI42754_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.sdf

Formula	C₇H₁₅NO₄
MW	177.2
InChIKey	VXWORWYFOFDZLY-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	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-1.5742
PSA	81.95
MR	41.0591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.87654
PM7_Total_Energy_ev	-2429.76756
PM7_Electronic_Energy_ev	-13953.20338
PM7_Dipole_Debye	2.99992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	1.467
PM7_COSMO_Area_square_ang	196.37
PM7_COSMO_Volue_cubic_ang	212.82
PM7_Electron_Affinity_ev	-1.467
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	-3.773
PM7_Electronigativity_ev	3.773
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	1.358352003816794
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)tetrahydropyran-2,3,5-triol
SMILES	C1C(C(C(C(O1)O)O)NC)(C)O
Canonical_SMILES	CN[C@@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O
InChI	1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3
InChI_3D	1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1
AuxInfo	1/0/N:6,7,1,3,2,4,5,8,10,11,12,9/rA:27cCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s5;;s2s7;s1s4;s3;s4;s5;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s10;s11;s12;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;.7807,-2.281,0;1.1236,-1.3417,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.2077,-.4429,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.36,.5838,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;1.6999,-.5306,0;
Duplicates	ChEBI32542_s0_p0;ChEBI42754_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32542_s0_p0.sdf