CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178410_s0_p0 (94541)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey PHMGRHJWVYZMPA-XIMAAISONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.69

logP -0.9818

PSA 98.66

MR 51.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.47038

PM7_Total_Energy_ev -2726.09436

PM7_Electronic_Energy_ev -15564.23012

PM7_Dipole_Debye 0.7157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 224.49

PM7_COSMO_Volue_cubic_ang 239.15

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 2.2444354496333463

OPENEYE_Name (2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid

SMILES C(=O)(C1CC(CN1)O)NC(C(=O)O)C

Canonical_SMILES O[C@@H]1CN[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/h10,13H

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)/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:7,3,4,8,6,5,1,2,9,10,14,11,13,12/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s4s5;s1s8;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s13;s14;/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;.5,2.0426,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;

Duplicates ChEBI178410_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	PHMGRHJWVYZMPA-XIMAAISONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.69
logP	-0.9818
PSA	98.66
MR	51.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.47038
PM7_Total_Energy_ev	-2726.09436
PM7_Electronic_Energy_ev	-15564.23012
PM7_Dipole_Debye	0.7157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	224.49
PM7_COSMO_Volue_cubic_ang	239.15
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	2.2444354496333463
OPENEYE_Name	(2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
SMILES	C(=O)(C1CC(CN1)O)NC(C(=O)O)C
Canonical_SMILES	O[C@@H]1CN[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/h10,13H
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)/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:7,3,4,8,6,5,1,2,9,10,14,11,13,12/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s4s5;s1s8;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s13;s14;/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;.5,2.0426,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;
Duplicates	ChEBI178410_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178410_s0_p0.sdf