CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28004_p7 (7971)

Formula C₁₀H₁₆N₃O₅

MW 258.25

InChIKey KWWHDNLMGLRNRN-GCWCTRFGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.16

logP -1.6293

PSA 134.58

MR 65.3914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.80607

PM7_Total_Energy_ev -3481.76456

PM7_Electronic_Energy_ev -22716.25053

PM7_Dipole_Debye 8.66924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.794

PM7_LUMO_Energy_ev 3.797

PM7_COSMO_Area_square_ang 261.08

PM7_COSMO_Volue_cubic_ang 294.77

PM7_Electron_Affinity_ev -3.797

PM7_Ionization_Energy_ev 5.794

PM7_Energy_Gap_ev 9.591

PM7_Global_Hardness_ev 4.7955

PM7_Global_Softness_ev 0.20852882911062454

PM7_Chemical_Potential_ev -0.9985

PM7_Electronigativity_ev 0.9985

PM7_Back_Donation_Energy_ev -1.198875

PM7_Electrophilicity_ev 0.10395185590657909

OPENEYE_Name (1~{S},2~{R})-1-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1NC(=O)CCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES O=C(NN1CCC[C@@H]1C(=O)O)CC[C@@H](C(=O)O)[NH3+]

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)/p-1/fC10H16N3O5/h11-12H/q-1

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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHHHHHH/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;s12;/rC:2.9108,.2372,0;-.3675,3.0413,0;.6279,6.0428,0;;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;3.0136,-.7575,0;-1.2328,2.54,0;1.1292,5.1775,0;3.7208,.8236,0;1.1266,6.9096,0;.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;-.8721,6.0405,0;-.8736,7.0405,0;.1264,7.042,0;.9319,2.7933,0;-.3744,7.5413,0;

Duplicates ChEBI28004_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.sdf

Formula	C₁₀H₁₆N₃O₅
MW	258.25
InChIKey	KWWHDNLMGLRNRN-GCWCTRFGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.16
logP	-1.6293
PSA	134.58
MR	65.3914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.80607
PM7_Total_Energy_ev	-3481.76456
PM7_Electronic_Energy_ev	-22716.25053
PM7_Dipole_Debye	8.66924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.794
PM7_LUMO_Energy_ev	3.797
PM7_COSMO_Area_square_ang	261.08
PM7_COSMO_Volue_cubic_ang	294.77
PM7_Electron_Affinity_ev	-3.797
PM7_Ionization_Energy_ev	5.794
PM7_Energy_Gap_ev	9.591
PM7_Global_Hardness_ev	4.7955
PM7_Global_Softness_ev	0.20852882911062454
PM7_Chemical_Potential_ev	-0.9985
PM7_Electronigativity_ev	0.9985
PM7_Back_Donation_Energy_ev	-1.198875
PM7_Electrophilicity_ev	0.10395185590657909
OPENEYE_Name	(1~{S},2~{R})-1-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1NC(=O)CCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	O=C(NN1CCC[C@@H]1C(=O)O)CC[C@@H](C(=O)O)[NH3+]
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)/p-1/fC10H16N3O5/h11-12H/q-1
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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHHHHHH/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;s12;/rC:2.9108,.2372,0;-.3675,3.0413,0;.6279,6.0428,0;;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;3.0136,-.7575,0;-1.2328,2.54,0;1.1292,5.1775,0;3.7208,.8236,0;1.1266,6.9096,0;.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;-.8721,6.0405,0;-.8736,7.0405,0;.1264,7.042,0;.9319,2.7933,0;-.3744,7.5413,0;
Duplicates	ChEBI28004_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28004_p7.sdf