CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179367_s0_p7 (95366)

Formula C₈H₁₇N₂O₄

MW 205.23

InChIKey ARJIGPTXXUGWDZ-MQAQWURBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP -1.8875

PSA 108.22

MR 52.6225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.93429

PM7_Total_Energy_ev -2759.57442

PM7_Electronic_Energy_ev -16638.22493

PM7_Dipole_Debye 4.34077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.531

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 230.04

PM7_COSMO_Volue_cubic_ang 249.36

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 13.531

PM7_Energy_Gap_ev 9.513

PM7_Global_Hardness_ev 4.7565

PM7_Global_Softness_ev 0.21023862083464734

PM7_Chemical_Potential_ev -8.7745

PM7_Electronigativity_ev 8.7745

PM7_Back_Donation_Energy_ev -1.189125

PM7_Electrophilicity_ev 8.093330206033848

OPENEYE_Name 3-[(1~{R},2~{S},3~{S},4~{S})-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]propanamide

SMILES C(=O)(CC[NH+]1CC(C(C1CO)O)O)N

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

InChI 1/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)/p+1/fC8H17N2O4/h10H,9H2/q+1

InChI_3D 1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)/p+1/t5-,6-,8-/m0/s1

AuxInfo 1/1/N:6,8,2,7,5,3,1,4,10,9,14,12,11,13/F:m/rA:31cCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1;s5;s6;s2s5s8;s1;d1;s3;s4;s7;s2;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s9;/rC:-2.0145,4.3239,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;-2.9922,4.1139,0;-1.7075,5.2757,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.3275,4.4848,0;-3.1456,3.6381,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates ChEBI179367_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.sdf

Formula	C₈H₁₇N₂O₄
MW	205.23
InChIKey	ARJIGPTXXUGWDZ-MQAQWURBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	-1.8875
PSA	108.22
MR	52.6225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.93429
PM7_Total_Energy_ev	-2759.57442
PM7_Electronic_Energy_ev	-16638.22493
PM7_Dipole_Debye	4.34077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.531
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	230.04
PM7_COSMO_Volue_cubic_ang	249.36
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	13.531
PM7_Energy_Gap_ev	9.513
PM7_Global_Hardness_ev	4.7565
PM7_Global_Softness_ev	0.21023862083464734
PM7_Chemical_Potential_ev	-8.7745
PM7_Electronigativity_ev	8.7745
PM7_Back_Donation_Energy_ev	-1.189125
PM7_Electrophilicity_ev	8.093330206033848
OPENEYE_Name	3-[(1~{R},2~{S},3~{S},4~{S})-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]propanamide
SMILES	C(=O)(CC[NH+]1CC(C(C1CO)O)O)N
Canonical_SMILES	OC[C@@H]1[N@H+](CCC(=O)N)C[C@@H]([C@H]1O)O
InChI	1/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)/p+1/fC8H17N2O4/h10H,9H2/q+1
InChI_3D	1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)/p+1/t5-,6-,8-/m0/s1
AuxInfo	1/1/N:6,8,2,7,5,3,1,4,10,9,14,12,11,13/F:m/rA:31cCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1;s5;s6;s2s5s8;s1;d1;s3;s4;s7;s2;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s9;/rC:-2.0145,4.3239,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;-2.9922,4.1139,0;-1.7075,5.2757,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.3275,4.4848,0;-3.1456,3.6381,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	ChEBI179367_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p7.sdf