CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4289_p7 (1679)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey PFYHYHZGDNWFIF-YGEPOTBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP -2.4238

PSA 97.53

MR 41.1686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.58268

PM7_Total_Energy_ev -2286.86699

PM7_Electronic_Energy_ev -12378.67486

PM7_Dipole_Debye 2.42911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.548

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 185.14

PM7_COSMO_Volue_cubic_ang 192.72

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 14.548

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -9.178

PM7_Electronigativity_ev 9.178

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 7.84317355679702

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

SMILES C1(C(C([NH2+]C1CO)CO)O)O

Canonical_SMILES OC[C@H]1[NH2+][C@@H]([C@H]([C@@H]1O)O)CO

InChI 1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:5,6,3,4,1,2,7,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s5;s6;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-2.8194,-.1652,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-1.7025,-.2159,0;-2.1087,.6979,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.872,-.6624,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates ChEBI4289_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	PFYHYHZGDNWFIF-YGEPOTBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	-2.4238
PSA	97.53
MR	41.1686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.58268
PM7_Total_Energy_ev	-2286.86699
PM7_Electronic_Energy_ev	-12378.67486
PM7_Dipole_Debye	2.42911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.548
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	185.14
PM7_COSMO_Volue_cubic_ang	192.72
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	14.548
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-9.178
PM7_Electronigativity_ev	9.178
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	7.84317355679702
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	C1(C(C([NH2+]C1CO)CO)O)O
Canonical_SMILES	OC[C@H]1[NH2+][C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:5,6,3,4,1,2,7,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s1;s2;s5;s6;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-2.8194,-.1652,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-1.7025,-.2159,0;-2.1087,.6979,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.872,-.6624,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	ChEBI4289_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4289_p7.sdf