CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178675_s0_p7 (94789)

Formula C₁₁H₂₂N₃O₄

MW 260.31

InChIKey BFDLYDRHDPSQHM-FYQBPRKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -3.0066

PSA 133.12

MR 70.7518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.292

PM7_Total_Energy_ev -3381.33729

PM7_Electronic_Energy_ev -25171.81104

PM7_Dipole_Debye 7.28543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.586

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 254.47

PM7_COSMO_Volue_cubic_ang 302.96

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 12.586

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -8.2305

PM7_Electronigativity_ev 8.2305

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 7.776504448398576

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S})-2,6-bis(azaniumyl)hexanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CC(CN1C(=O)C(CCCC[NH3+])[NH3+])O)[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)[NH3+]

InChI 1/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/p+1/fC11H22N3O4/h12-13H/q+1

InChI_3D 1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/p+2/t7-,8-,9+/m0/s1

AuxInfo 1/1/N:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,15,17/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCNN+N+OOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s2s9;s2s4s5;s10;s11;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s18;s13;s14;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-2.9679,4.5373,0;-1.2343,3.54,0;-3.8347,5.036,0;-.3675,3.0413,0;.5008,1.5426,0;-4.7015,5.5347,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;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;-1.8518,4.472,0;-2.3504,3.6052,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-.985,3.9733,0;-1.4836,3.1066,0;-4.084,4.6026,0;-3.5853,5.4694,0;-.6169,2.6079,0;-4.9508,5.1013,0;-4.4521,5.968,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;-5.1349,5.784,0;.3805,4.3415,0;

Duplicates ChEBI178675_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.sdf

Formula	C₁₁H₂₂N₃O₄
MW	260.31
InChIKey	BFDLYDRHDPSQHM-FYQBPRKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-3.0066
PSA	133.12
MR	70.7518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.292
PM7_Total_Energy_ev	-3381.33729
PM7_Electronic_Energy_ev	-25171.81104
PM7_Dipole_Debye	7.28543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.586
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	254.47
PM7_COSMO_Volue_cubic_ang	302.96
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	12.586
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-8.2305
PM7_Electronigativity_ev	8.2305
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	7.776504448398576
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2,6-bis(azaniumyl)hexanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(CCCC[NH3+])[NH3+])O)[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)[NH3+]
InChI	1/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/p+1/fC11H22N3O4/h12-13H/q+1
InChI_3D	1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/p+2/t7-,8-,9+/m0/s1
AuxInfo	1/1/N:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,15,17/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCNN+N+OOO-OHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s2s9;s2s4s5;s10;s11;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s18;s13;s14;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-2.9679,4.5373,0;-1.2343,3.54,0;-3.8347,5.036,0;-.3675,3.0413,0;.5008,1.5426,0;-4.7015,5.5347,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;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;-1.8518,4.472,0;-2.3504,3.6052,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-.985,3.9733,0;-1.4836,3.1066,0;-4.084,4.6026,0;-3.5853,5.4694,0;-.6169,2.6079,0;-4.9508,5.1013,0;-4.4521,5.968,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;-5.1349,5.784,0;.3805,4.3415,0;
Duplicates	ChEBI178675_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p7.sdf