CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178411_p7 (94544)

Formula C₁₀H₁₅N₂O₅

MW 243.24

InChIKey VBCZKAGVUKCANO-TUORYQEMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -1.5248

PSA 122.55

MR 62.5897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.88548

PM7_Total_Energy_ev -3282.72592

PM7_Electronic_Energy_ev -21190.78228

PM7_Dipole_Debye 11.40583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.932

PM7_LUMO_Energy_ev 3.72

PM7_COSMO_Area_square_ang 239.25

PM7_COSMO_Volue_cubic_ang 275.62

PM7_Electron_Affinity_ev -3.72

PM7_Ionization_Energy_ev 5.932

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -1.106

PM7_Electronigativity_ev 1.106

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 0.12673394115209283

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

SMILES C(=O)(C1CCCN1C(=O)CCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES [NH3+][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)/p-1/fC10H15N2O5/h11H/q-1

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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHH/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;s12;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.5998,3.1718,0;;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;-2.0984,2.3066,0;3.7208,.8236,0;-3.5998,3.1703,0;.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;-1.8518,4.472,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-3.4013,4.7866,0;

Duplicates ChEBI178411_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.sdf

Formula	C₁₀H₁₅N₂O₅
MW	243.24
InChIKey	VBCZKAGVUKCANO-TUORYQEMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-1.5248
PSA	122.55
MR	62.5897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.88548
PM7_Total_Energy_ev	-3282.72592
PM7_Electronic_Energy_ev	-21190.78228
PM7_Dipole_Debye	11.40583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.932
PM7_LUMO_Energy_ev	3.72
PM7_COSMO_Area_square_ang	239.25
PM7_COSMO_Volue_cubic_ang	275.62
PM7_Electron_Affinity_ev	-3.72
PM7_Ionization_Energy_ev	5.932
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-1.106
PM7_Electronigativity_ev	1.106
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	0.12673394115209283
OPENEYE_Name	(2~{S})-1-[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1C(=O)CCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+][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)/p-1/fC10H15N2O5/h11H/q-1
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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHH/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;s12;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.5998,3.1718,0;;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;-2.0984,2.3066,0;3.7208,.8236,0;-3.5998,3.1703,0;.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;-1.8518,4.472,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-3.4013,4.7866,0;
Duplicates	ChEBI178411_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178411_p7.sdf