CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28004_p0 (7970)

Formula C₁₀H₁₇N₃O₅

MW 259.26

InChIKey KWWHDNLMGLRNRN-NOVBVLBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.58

logP -0.2122

PSA 132.96

MR 64.1337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.55019

PM7_Total_Energy_ev -3493.27046

PM7_Electronic_Energy_ev -22085.03652

PM7_Dipole_Debye 3.479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev 0.504

PM7_COSMO_Area_square_ang 279.18

PM7_COSMO_Volue_cubic_ang 302.27

PM7_Electron_Affinity_ev -0.504

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.987

PM7_Global_Hardness_ev 4.9935

PM7_Global_Softness_ev 0.20026033843997196

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.248375

PM7_Electrophilicity_ev 2.018184665064584

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

SMILES C(=O)(C1CCCN1NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(NN1CCC[C@@H]1C(=O)O)CC[C@@H](C(=O)O)N

InChI 1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/f/h12,15,17H

InChI_3D 1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1

AuxInfo 1/1/N:4,5,9,8,6,10,7,2,3,1,12,13,11,15,16,18,14,17/E:(15,16)(17,18)/F:4,5,9,8,6,10,7,2,3,1,12,13,11,15,18,16,17,14/rA:35cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s3s9;s6s7;s10;s2s11;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s17;s18;/rC:2.9108,.2372,0;-.3675,3.0413,0;-1.3721,6.0397,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;-.3706,5.0413,0;-.3721,6.0413,0;.5008,1.5426,0;-.3736,7.0413,0;.4993,2.5426,0;3.7208,.8236,0;-1.2328,2.54,0;-1.8734,6.905,0;3.0136,-.7575,0;-1.8708,5.173,0;.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;-.869,4.0405,0;.131,4.042,0;-.8706,5.0405,0;.1294,5.042,0;.1279,6.042,0;-.807,7.2906,0;.059,7.2919,0;.9319,2.7933,0;3.47,-.9616,0;-2.3708,5.1722,0;

Duplicates ChEBI28004_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.sdf

Formula	C₁₀H₁₇N₃O₅
MW	259.26
InChIKey	KWWHDNLMGLRNRN-NOVBVLBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.58
logP	-0.2122
PSA	132.96
MR	64.1337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.55019
PM7_Total_Energy_ev	-3493.27046
PM7_Electronic_Energy_ev	-22085.03652
PM7_Dipole_Debye	3.479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	0.504
PM7_COSMO_Area_square_ang	279.18
PM7_COSMO_Volue_cubic_ang	302.27
PM7_Electron_Affinity_ev	-0.504
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.987
PM7_Global_Hardness_ev	4.9935
PM7_Global_Softness_ev	0.20026033843997196
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.248375
PM7_Electrophilicity_ev	2.018184665064584
OPENEYE_Name	(1~{S},2~{R})-1-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(NN1CCC[C@@H]1C(=O)O)CC[C@@H](C(=O)O)N
InChI	1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/f/h12,15,17H
InChI_3D	1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1
AuxInfo	1/1/N:4,5,9,8,6,10,7,2,3,1,12,13,11,15,16,18,14,17/E:(15,16)(17,18)/F:4,5,9,8,6,10,7,2,3,1,12,13,11,15,18,16,17,14/rA:35cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s8;s3s9;s6s7;s10;s2s11;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s17;s18;/rC:2.9108,.2372,0;-.3675,3.0413,0;-1.3721,6.0397,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;-.3706,5.0413,0;-.3721,6.0413,0;.5008,1.5426,0;-.3736,7.0413,0;.4993,2.5426,0;3.7208,.8236,0;-1.2328,2.54,0;-1.8734,6.905,0;3.0136,-.7575,0;-1.8708,5.173,0;.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;-.869,4.0405,0;.131,4.042,0;-.8706,5.0405,0;.1294,5.042,0;.1279,6.042,0;-.807,7.2906,0;.059,7.2919,0;.9319,2.7933,0;3.47,-.9616,0;-2.3708,5.1722,0;
Duplicates	ChEBI28004_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p0.sdf