CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188888_s0_p7 (103170)

Formula C₁₅H₂₆N₂O₄

MW 298.38

InChIKey FOGYUVXBYCZPFK-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.8578

PSA 103.27

MR 81.8436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.86506

PM7_Total_Energy_ev -3746.57732

PM7_Electronic_Energy_ev -27306.41234

PM7_Dipole_Debye 10.21436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 341

PM7_COSMO_Volue_cubic_ang 381.19

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 9.722

PM7_Global_Hardness_ev 4.861

PM7_Global_Softness_ev 0.20571898786257972

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.21525

PM7_Electrophilicity_ev 1.9678950833161901

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(1~{S})-cyclooct-4-en-1-yl]oxycarbonylamino]hexanoate

SMILES C1=CCCC(CCC1)OC(=O)NCCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(O[C@H]1CCCC=CCC1)NCCCC[C@@H](C(=O)O)[NH3+]

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/h16-17H

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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;.7158,.7106,0;8.0706,3.5436,0;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;7.3705,4.7723,0;5.7847,-1.0143,0;8.3239,2.5762,0;4.553,-2.2321,0;8.7817,4.2466,0;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;6.0953,2.0111,0;7.0598,1.7468,0;5.831,1.0467,0;6.7955,.7824,0;6.3596,2.9756,0;7.3241,2.7113,0;6.5312,-.1821,0;5.5668,.0822,0;6.6239,3.94,0;6.8882,4.9045,0;7.8527,4.6402,0;6.1362,-1.3699,0;7.5026,5.2545,0;

Duplicates ChEBI188888_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.sdf

Formula	C₁₅H₂₆N₂O₄
MW	298.38
InChIKey	FOGYUVXBYCZPFK-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.8578
PSA	103.27
MR	81.8436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.86506
PM7_Total_Energy_ev	-3746.57732
PM7_Electronic_Energy_ev	-27306.41234
PM7_Dipole_Debye	10.21436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	341
PM7_COSMO_Volue_cubic_ang	381.19
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	9.722
PM7_Global_Hardness_ev	4.861
PM7_Global_Softness_ev	0.20571898786257972
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.21525
PM7_Electrophilicity_ev	1.9678950833161901
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(1~{S})-cyclooct-4-en-1-yl]oxycarbonylamino]hexanoate
SMILES	C1=CCCC(CCC1)OC(=O)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(O[C@H]1CCCC=CCC1)NCCCC[C@@H](C(=O)O)[NH3+]
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/h16-17H
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)/p+1/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:m/E:m/rA:47cCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;.7158,.7106,0;8.0706,3.5436,0;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;7.3705,4.7723,0;5.7847,-1.0143,0;8.3239,2.5762,0;4.553,-2.2321,0;8.7817,4.2466,0;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;6.0953,2.0111,0;7.0598,1.7468,0;5.831,1.0467,0;6.7955,.7824,0;6.3596,2.9756,0;7.3241,2.7113,0;6.5312,-.1821,0;5.5668,.0822,0;6.6239,3.94,0;6.8882,4.9045,0;7.8527,4.6402,0;6.1362,-1.3699,0;7.5026,5.2545,0;
Duplicates	ChEBI188888_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188888_s0_p7.sdf