CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177839_p7 (94088)

Formula C₁₁H₁₉N₃O₃

MW 241.29

InChIKey HFVPBQOSFYXKQZ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -0.9723

PSA 106.4

MR 68.6266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.02832

PM7_Total_Energy_ev -3051.44299

PM7_Electronic_Energy_ev -20352.85055

PM7_Dipole_Debye 10.75813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 261.98

PM7_COSMO_Volue_cubic_ang 302.25

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.979

PM7_Global_Hardness_ev 4.9895

PM7_Global_Softness_ev 0.2004208838560978

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.247375

PM7_Electrophilicity_ev 2.0306145154825135

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(2~{R})-3,4-dihydro-2~{H}-pyrrole-2-carbonyl]amino]hexanoate

SMILES C1=NC(CC1)C(=O)NCCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CCCCNC(=O)[C@H]1CCC=N1)[NH3+]

InChI 1/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/f/h12,14H

InChI_3D 1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/p+1/t8-,9+/m0/s1

AuxInfo 1/1/N:7,8,4,9,5,10,1,11,6,2,3,13,12,14,15,16,17/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;;s7;s7;s8;s3s9;d1s6;s11;s2s10;d2;d3;s3;s1;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s13;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.9543,7.5122,0;;1.0015,0,0;1.3133,.9518,0;2.8179,5.2803,0;2.317,4.4148,0;3.3188,6.1458,0;1.8161,3.5493,0;3.8198,7.0113,0;.5008,1.5426,0;4.3207,7.8768,0;1.3151,2.6838,0;2.8142,1.8162,0;2.0877,7.0132,0;2.9553,8.5122,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;3.2507,5.0299,0;2.3852,5.5308,0;2.7497,4.1644,0;1.8842,4.6653,0;3.7516,5.8954,0;2.8861,6.3963,0;2.2488,3.2989,0;1.3833,3.7998,0;4.2525,6.7609,0;4.7534,7.6263,0;3.8879,8.1273,0;.8151,2.6844,0;4.5711,8.3096,0;

Duplicates ChEBI177839_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.sdf

Formula	C₁₁H₁₉N₃O₃
MW	241.29
InChIKey	HFVPBQOSFYXKQZ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-0.9723
PSA	106.4
MR	68.6266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.02832
PM7_Total_Energy_ev	-3051.44299
PM7_Electronic_Energy_ev	-20352.85055
PM7_Dipole_Debye	10.75813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	261.98
PM7_COSMO_Volue_cubic_ang	302.25
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.979
PM7_Global_Hardness_ev	4.9895
PM7_Global_Softness_ev	0.2004208838560978
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.247375
PM7_Electrophilicity_ev	2.0306145154825135
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(2~{R})-3,4-dihydro-2~{H}-pyrrole-2-carbonyl]amino]hexanoate
SMILES	C1=NC(CC1)C(=O)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CCCCNC(=O)[C@H]1CCC=N1)[NH3+]
InChI	1/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/f/h12,14H
InChI_3D	1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/p+1/t8-,9+/m0/s1
AuxInfo	1/1/N:7,8,4,9,5,10,1,11,6,2,3,13,12,14,15,16,17/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;;s7;s7;s8;s3s9;d1s6;s11;s2s10;d2;d3;s3;s1;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s13;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.9543,7.5122,0;;1.0015,0,0;1.3133,.9518,0;2.8179,5.2803,0;2.317,4.4148,0;3.3188,6.1458,0;1.8161,3.5493,0;3.8198,7.0113,0;.5008,1.5426,0;4.3207,7.8768,0;1.3151,2.6838,0;2.8142,1.8162,0;2.0877,7.0132,0;2.9553,8.5122,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;3.2507,5.0299,0;2.3852,5.5308,0;2.7497,4.1644,0;1.8842,4.6653,0;3.7516,5.8954,0;2.8861,6.3963,0;2.2488,3.2989,0;1.3833,3.7998,0;4.2525,6.7609,0;4.7534,7.6263,0;3.8879,8.1273,0;.8151,2.6844,0;4.5711,8.3096,0;
Duplicates	ChEBI177839_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p7.sdf