CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188888_s0_p0 (103169)

Formula C₁₅H₂₆N₂O₄

MW 298.38

InChIKey FOGYUVXBYCZPFK-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 3.2749

PSA 101.65

MR 80.5859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.95414

PM7_Total_Energy_ev -3747.66788

PM7_Electronic_Energy_ev -27454.36614

PM7_Dipole_Debye 3.26039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev 0.382

PM7_COSMO_Area_square_ang 343.19

PM7_COSMO_Volue_cubic_ang 383.01

PM7_Electron_Affinity_ev -0.382

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 2.064751953325794

OPENEYE_Name (2~{S})-2-amino-6-[[(1~{S})-cyclooct-4-en-1-yl]oxycarbonylamino]hexanoic acid

SMILES C1=CCCC(CCC1)OC(=O)NCCCCC(C(=O)O)N

Canonical_SMILES O=C(O[C@H]1CCCC=CCC1)NCCCC[C@@H](C(=O)O)N

InChI 1/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h1-2,12-13H,3-11,16H2,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h1-2,12-13H,3-11,16H2,(H,17,20)(H,18,19)/b2-1+/t12-,13+/m1/s1

AuxInfo 1/1/N:1,2,5,6,7,11,12,8,9,13,14,10,15,3,4,16,17,18,20,19,21/E:(18,19)/F:1,2,5,6,7,11,12,8,9,13,14,10,15,3,4,16,17,20,18,19,21/rA:47cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s5;s6;s7;s8s9;;s11;s11;s12;s3s13;s15;s4s14;d3;d4;s3;s4s10;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;/rC:;.7158,.7106,0;7.3705,4.7723,0;4.8173,-1.2677,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;6.5776,1.879,0;6.3133,.9145,0;6.8419,2.8434,0;6.049,-.0499,0;7.1062,3.8079,0;6.1417,4.0722,0;5.7847,-1.0143,0;6.6674,5.4834,0;4.553,-2.2321,0;8.3378,5.0256,0;4.1142,-.5566,0;-.4611,.1933,0;.5253,1.1729,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;7.0598,1.7468,0;6.0953,2.0111,0;6.7955,.7824,0;5.831,1.0467,0;7.3241,2.7113,0;6.3596,2.9756,0;6.5312,-.1821,0;5.5668,.0822,0;7.5884,3.6757,0;6.0151,4.5558,0;5.7862,3.7206,0;6.1362,-1.3699,0;8.47,5.5079,0;

Duplicates ChEBI188888_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.sdf

Formula	C₁₅H₂₆N₂O₄
MW	298.38
InChIKey	FOGYUVXBYCZPFK-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	3.2749
PSA	101.65
MR	80.5859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.95414
PM7_Total_Energy_ev	-3747.66788
PM7_Electronic_Energy_ev	-27454.36614
PM7_Dipole_Debye	3.26039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	0.382
PM7_COSMO_Area_square_ang	343.19
PM7_COSMO_Volue_cubic_ang	383.01
PM7_Electron_Affinity_ev	-0.382
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	2.064751953325794
OPENEYE_Name	(2~{S})-2-amino-6-[[(1~{S})-cyclooct-4-en-1-yl]oxycarbonylamino]hexanoic acid
SMILES	C1=CCCC(CCC1)OC(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	O=C(O[C@H]1CCCC=CCC1)NCCCC[C@@H](C(=O)O)N
InChI	1/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h1-2,12-13H,3-11,16H2,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h1-2,12-13H,3-11,16H2,(H,17,20)(H,18,19)/b2-1+/t12-,13+/m1/s1
AuxInfo	1/1/N:1,2,5,6,7,11,12,8,9,13,14,10,15,3,4,16,17,18,20,19,21/E:(18,19)/F:1,2,5,6,7,11,12,8,9,13,14,10,15,3,4,16,17,20,18,19,21/rA:47cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s5;s6;s7;s8s9;;s11;s11;s12;s3s13;s15;s4s14;d3;d4;s3;s4s10;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;/rC:;.7158,.7106,0;7.3705,4.7723,0;4.8173,-1.2677,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;6.5776,1.879,0;6.3133,.9145,0;6.8419,2.8434,0;6.049,-.0499,0;7.1062,3.8079,0;6.1417,4.0722,0;5.7847,-1.0143,0;6.6674,5.4834,0;4.553,-2.2321,0;8.3378,5.0256,0;4.1142,-.5566,0;-.4611,.1933,0;.5253,1.1729,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;7.0598,1.7468,0;6.0953,2.0111,0;6.7955,.7824,0;5.831,1.0467,0;7.3241,2.7113,0;6.3596,2.9756,0;6.5312,-.1821,0;5.5668,.0822,0;7.5884,3.6757,0;6.0151,4.5558,0;5.7862,3.7206,0;6.1362,-1.3699,0;8.47,5.5079,0;
Duplicates	ChEBI188888_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p0.sdf