CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178410_s0_p7 (94542)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey PHMGRHJWVYZMPA-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -0.7676

PSA 103.24

MR 52.0707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.56856

PM7_Total_Energy_ev -2723.97248

PM7_Electronic_Energy_ev -15588.39667

PM7_Dipole_Debye 22.0071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.965

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 223.41

PM7_COSMO_Volue_cubic_ang 239.06

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 7.965

PM7_Energy_Gap_ev 6.561

PM7_Global_Hardness_ev 3.2805

PM7_Global_Softness_ev 0.30483158055174514

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -0.820125

PM7_Electrophilicity_ev 3.3446944444444444

OPENEYE_Name (2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]propanoate

SMILES C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])C

Canonical_SMILES O[C@@H]1C[NH2+][C@H](C1)C(=O)N[C@H](C(=O)O)C

InChI 1/C8H14N2O4/c1-4(8(13)14)10-7(12)6-2-5(11)3-9-6/h4-6,9,11H,2-3H2,1H3,(H,10,12)(H,13,14)/f/h9-10H

InChI_3D 1S/C8H14N2O4/c1-4(8(13)14)10-7(12)6-2-5(11)3-9-6/h4-6,9,11H,2-3H2,1H3,(H,10,12)(H,13,14)/p+1/t4-,5-,6+/m0/s1

AuxInfo 1/1/N:7,3,4,8,6,5,1,2,9,10,14,11,12,13/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s4s5;s1s8;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s14;s9;/rC:-1.9056,.241,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.5419,.0169,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-4.3388,-.44,0;-4.745,.4738,0;-4.9988,-.1862,0;-3.425,-.0338,0;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI178410_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	PHMGRHJWVYZMPA-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-0.7676
PSA	103.24
MR	52.0707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.56856
PM7_Total_Energy_ev	-2723.97248
PM7_Electronic_Energy_ev	-15588.39667
PM7_Dipole_Debye	22.0071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.965
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	223.41
PM7_COSMO_Volue_cubic_ang	239.06
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	7.965
PM7_Energy_Gap_ev	6.561
PM7_Global_Hardness_ev	3.2805
PM7_Global_Softness_ev	0.30483158055174514
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-0.820125
PM7_Electrophilicity_ev	3.3446944444444444
OPENEYE_Name	(2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]propanoate
SMILES	C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])C
Canonical_SMILES	O[C@@H]1C[NH2+][C@H](C1)C(=O)N[C@H](C(=O)O)C
InChI	1/C8H14N2O4/c1-4(8(13)14)10-7(12)6-2-5(11)3-9-6/h4-6,9,11H,2-3H2,1H3,(H,10,12)(H,13,14)/f/h9-10H
InChI_3D	1S/C8H14N2O4/c1-4(8(13)14)10-7(12)6-2-5(11)3-9-6/h4-6,9,11H,2-3H2,1H3,(H,10,12)(H,13,14)/p+1/t4-,5-,6+/m0/s1
AuxInfo	1/1/N:7,3,4,8,6,5,1,2,9,10,14,11,12,13/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s4s5;s1s8;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s14;s9;/rC:-1.9056,.241,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.5419,.0169,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-4.3388,-.44,0;-4.745,.4738,0;-4.9988,-.1862,0;-3.425,-.0338,0;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI178410_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p7.sdf