CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21860_p0 (7365)

Formula C₁₂H₂₁N₃O₃

MW 255.32

InChIKey ZFOMKMMPBOQKMC-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 3

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 -3.07

logP 0.6908

PSA 104.78

MR 72.1759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.76046

PM7_Total_Energy_ev -3202.58174

PM7_Electronic_Energy_ev -21628.36187

PM7_Dipole_Debye 4.92081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 292.61

PM7_COSMO_Volue_cubic_ang 325.23

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.812

PM7_Global_Hardness_ev 4.906

PM7_Global_Softness_ev 0.20383204239706482

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.2265

PM7_Electrophilicity_ev 2.1725121280065225

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

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

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

InChI 1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

AuxInfo 1/1/N:7,8,9,10,4,11,1,6,12,5,2,3,14,13,15,16,17,18/E:(17,18)/F:7,8,9,10,4,11,1,6,12,5,2,3,14,13,15,16,18,17/rA:39cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s6;;s8;s8;s9;s3s10;d1s5;s12;s2s11;d2;d3;s3;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s18;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.9543,7.5122,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;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;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;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 ChEBI21860_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.sdf

Formula	C₁₂H₂₁N₃O₃
MW	255.32
InChIKey	ZFOMKMMPBOQKMC-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	3
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	-3.07
logP	0.6908
PSA	104.78
MR	72.1759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.76046
PM7_Total_Energy_ev	-3202.58174
PM7_Electronic_Energy_ev	-21628.36187
PM7_Dipole_Debye	4.92081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	292.61
PM7_COSMO_Volue_cubic_ang	325.23
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.812
PM7_Global_Hardness_ev	4.906
PM7_Global_Softness_ev	0.20383204239706482
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.2265
PM7_Electrophilicity_ev	2.1725121280065225
OPENEYE_Name	(2~{S})-2-amino-6-[[(2~{R},3~{R})-3-methyl-3,4-dihydro-2~{H}-pyrrole-2-carbonyl]amino]hexanoic acid
SMILES	C1=NC(C(C1)C)C(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)N
InChI	1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1
AuxInfo	1/1/N:7,8,9,10,4,11,1,6,12,5,2,3,14,13,15,16,17,18/E:(17,18)/F:7,8,9,10,4,11,1,6,12,5,2,3,14,13,15,16,18,17/rA:39cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4s5;s6;;s8;s8;s9;s3s10;d1s5;s12;s2s11;d2;d3;s3;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s18;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.9543,7.5122,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;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;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;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	ChEBI21860_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21860_p0.sdf