CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179367_s0_p0 (95365)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey ARJIGPTXXUGWDZ-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP -2.1017

PSA 107.02

MR 51.6598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.09953

PM7_Total_Energy_ev -2752.59591

PM7_Electronic_Energy_ev -16198.43148

PM7_Dipole_Debye 1.81972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev 1.169

PM7_COSMO_Area_square_ang 229.83

PM7_COSMO_Volue_cubic_ang 246.25

PM7_Electron_Affinity_ev -1.169

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -3.9555

PM7_Electronigativity_ev 3.9555

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 1.5265860327836862

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

SMILES C(=O)(CCN1CC(C(C1CO)O)O)N

Canonical_SMILES OC[C@@H]1N(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)/f/h9H2

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)/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:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;/rC:.4951,5.2926,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;1.3603,5.7939,0;-.3717,5.7913,0;.1814,-1.7406,0;2.7127,-.3666,0;2.3151,2.6828,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;.9966,4.2934,0;-.0034,4.2918,0;1.3815,2.0678,0;2.247,1.5668,0;.9981,3.2934,0;-.0019,3.2918,0;1.7937,5.5446,0;1.3596,6.2939,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.0656,3.1161,0;

Duplicates ChEBI179367_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	ARJIGPTXXUGWDZ-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	-2.1017
PSA	107.02
MR	51.6598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.09953
PM7_Total_Energy_ev	-2752.59591
PM7_Electronic_Energy_ev	-16198.43148
PM7_Dipole_Debye	1.81972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	1.169
PM7_COSMO_Area_square_ang	229.83
PM7_COSMO_Volue_cubic_ang	246.25
PM7_Electron_Affinity_ev	-1.169
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-3.9555
PM7_Electronigativity_ev	3.9555
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	1.5265860327836862
OPENEYE_Name	3-[(1~{R},2~{S},3~{S},4~{S})-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
SMILES	C(=O)(CCN1CC(C(C1CO)O)O)N
Canonical_SMILES	OC[C@@H]1N(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)/f/h9H2
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)/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:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;/rC:.4951,5.2926,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;1.3603,5.7939,0;-.3717,5.7913,0;.1814,-1.7406,0;2.7127,-.3666,0;2.3151,2.6828,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;.9966,4.2934,0;-.0034,4.2918,0;1.3815,2.0678,0;2.247,1.5668,0;.9981,3.2934,0;-.0019,3.2918,0;1.7937,5.5446,0;1.3596,6.2939,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.0656,3.1161,0;
Duplicates	ChEBI179367_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179367_s0_p0.sdf