CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177839_p0 (94087)

Formula C₁₁H₁₉N₃O₃

MW 241.29

InChIKey HFVPBQOSFYXKQZ-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP 0.4448

PSA 104.78

MR 67.3689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.39262

PM7_Total_Energy_ev -3052.5869

PM7_Electronic_Energy_ev -19701.22307

PM7_Dipole_Debye 3.60337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 278.94

PM7_COSMO_Volue_cubic_ang 303.57

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.894

PM7_Global_Hardness_ev 4.947

PM7_Global_Softness_ev 0.20214271275520518

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.23675

PM7_Electrophilicity_ev 2.230766525166768

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

SMILES C1=NC(CC1)C(=O)NCCCCC(C(=O)O)N

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

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/h14,16H

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)/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:7,8,4,9,5,10,1,11,6,2,3,13,12,14,15,17,16/rA:36cCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.9553,8.5122,0;2.0877,7.0132,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;2.3852,5.5308,0;3.2507,5.0299,0;2.7497,4.1644,0;1.8842,4.6653,0;2.8861,6.3963,0;3.7516,5.8954,0;2.2488,3.2989,0;1.3833,3.7998,0;4.2525,6.7609,0;4.0711,8.3101,0;4.8207,7.8763,0;.8151,2.6844,0;1.655,7.2636,0;

Duplicates ChEBI177839_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.sdf

Formula	C₁₁H₁₉N₃O₃
MW	241.29
InChIKey	HFVPBQOSFYXKQZ-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	0.4448
PSA	104.78
MR	67.3689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.39262
PM7_Total_Energy_ev	-3052.5869
PM7_Electronic_Energy_ev	-19701.22307
PM7_Dipole_Debye	3.60337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	278.94
PM7_COSMO_Volue_cubic_ang	303.57
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.894
PM7_Global_Hardness_ev	4.947
PM7_Global_Softness_ev	0.20214271275520518
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.23675
PM7_Electrophilicity_ev	2.230766525166768
OPENEYE_Name	(2~{S})-2-amino-6-[[(2~{R})-3,4-dihydro-2~{H}-pyrrole-2-carbonyl]amino]hexanoic acid
SMILES	C1=NC(CC1)C(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCCCNC(=O)[C@H]1CCC=N1)N
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/h14,16H
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)/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:7,8,4,9,5,10,1,11,6,2,3,13,12,14,15,17,16/rA:36cCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.9553,8.5122,0;2.0877,7.0132,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;2.3852,5.5308,0;3.2507,5.0299,0;2.7497,4.1644,0;1.8842,4.6653,0;2.8861,6.3963,0;3.7516,5.8954,0;2.2488,3.2989,0;1.3833,3.7998,0;4.2525,6.7609,0;4.0711,8.3101,0;4.8207,7.8763,0;.8151,2.6844,0;1.655,7.2636,0;
Duplicates	ChEBI177839_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177839_p0.sdf