CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178411_p0 (94543)

Formula C₁₀H₁₆N₂O₅

MW 244.25

InChIKey VBCZKAGVUKCANO-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.6

logP -0.1077

PSA 120.93

MR 61.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.55588

PM7_Total_Energy_ev -3294.37556

PM7_Electronic_Energy_ev -20447.04896

PM7_Dipole_Debye 4.1721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 263.15

PM7_COSMO_Volue_cubic_ang 285.72

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 2.0600928976439534

OPENEYE_Name (2~{S})-1-[(4~{S})-4-amino-4-carboxy-butanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)CCC(C(=O)O)N)O

Canonical_SMILES N[C@H](C(=O)O)CCC(=O)N1CCC[C@H]1C(=O)O

InChI 1/C10H16N2O5/c11-6(9(14)15)3-4-8(13)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C10H16N2O5/c11-6(9(14)15)3-4-8(13)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,9,8,6,10,7,2,3,1,12,11,14,15,17,13,16/E:(14,15)(16,17)/F:4,5,9,8,6,10,7,2,3,1,12,11,14,17,15,16,13/rA:33cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s3s9;s2s6s7;s10;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s16;s17;/rC:2.9108,.2372,0;.4993,2.5426,0;-1.6024,4.9054,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-2.9679,4.5373,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.1037,5.7707,0;3.7208,.8236,0;-.6024,4.9069,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;-2.3504,3.6052,0;-2.9686,5.0373,0;-3.4005,4.2866,0;3.6694,1.321,0;-.3531,5.3403,0;

Duplicates ChEBI178411_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.sdf

Formula	C₁₀H₁₆N₂O₅
MW	244.25
InChIKey	VBCZKAGVUKCANO-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.6
logP	-0.1077
PSA	120.93
MR	61.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.55588
PM7_Total_Energy_ev	-3294.37556
PM7_Electronic_Energy_ev	-20447.04896
PM7_Dipole_Debye	4.1721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	263.15
PM7_COSMO_Volue_cubic_ang	285.72
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	2.0600928976439534
OPENEYE_Name	(2~{S})-1-[(4~{S})-4-amino-4-carboxy-butanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)CCC(C(=O)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCC(=O)N1CCC[C@H]1C(=O)O
InChI	1/C10H16N2O5/c11-6(9(14)15)3-4-8(13)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C10H16N2O5/c11-6(9(14)15)3-4-8(13)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,9,8,6,10,7,2,3,1,12,11,14,15,17,13,16/E:(14,15)(16,17)/F:4,5,9,8,6,10,7,2,3,1,12,11,14,17,15,16,13/rA:33cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s3s9;s2s6s7;s10;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s16;s17;/rC:2.9108,.2372,0;.4993,2.5426,0;-1.6024,4.9054,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-2.9679,4.5373,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.1037,5.7707,0;3.7208,.8236,0;-.6024,4.9069,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;-2.3504,3.6052,0;-2.9686,5.0373,0;-3.4005,4.2866,0;3.6694,1.321,0;-.3531,5.3403,0;
Duplicates	ChEBI178411_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p0.sdf