CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186865_p0 (101351)

Formula C₂₀H₄₀N₂O₃

MW 356.55

InChIKey XTLFOGNEQSPWGW-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.4771

PSA 92.42

MR 105.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.04102

PM7_Total_Energy_ev -4257.66051

PM7_Electronic_Energy_ev -36225.85411

PM7_Dipole_Debye 4.51036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 431.29

PM7_COSMO_Volue_cubic_ang 514.42

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.116

PM7_Global_Hardness_ev 5.058

PM7_Global_Softness_ev 0.19770660340055357

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.2645

PM7_Electrophilicity_ev 2.1346983985765124

OPENEYE_Name (2~{S})-2-amino-6-(tetradecanoylamino)hexanoic acid

SMILES C(=O)(CCCCCCCCCCCCC)NCCCCC(C(=O)O)N

Canonical_SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N

InChI 1/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,14,12,10,8,6,16,17,18,4,19,20,1,2,21,22,23,24,25/E:(24,25)/F:3,5,7,9,11,13,15,14,12,10,8,6,16,17,18,4,19,20,1,2,21,22,23,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;s16;s16;s17;s2s18;s20;s1s19;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s25;/rC:;2.866,4.6962,0;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;3.7321,5.1962,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;

Duplicates ChEBI186865_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.sdf

Formula	C₂₀H₄₀N₂O₃
MW	356.55
InChIKey	XTLFOGNEQSPWGW-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.4771
PSA	92.42
MR	105.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.04102
PM7_Total_Energy_ev	-4257.66051
PM7_Electronic_Energy_ev	-36225.85411
PM7_Dipole_Debye	4.51036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	431.29
PM7_COSMO_Volue_cubic_ang	514.42
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.116
PM7_Global_Hardness_ev	5.058
PM7_Global_Softness_ev	0.19770660340055357
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.2645
PM7_Electrophilicity_ev	2.1346983985765124
OPENEYE_Name	(2~{S})-2-amino-6-(tetradecanoylamino)hexanoic acid
SMILES	C(=O)(CCCCCCCCCCCCC)NCCCCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N
InChI	1/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,14,12,10,8,6,16,17,18,4,19,20,1,2,21,22,23,24,25/E:(24,25)/F:3,5,7,9,11,13,15,14,12,10,8,6,16,17,18,4,19,20,1,2,21,22,23,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;;s16;s16;s17;s2s18;s20;s1s19;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s25;/rC:;2.866,4.6962,0;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;3.7321,5.1962,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;
Duplicates	ChEBI186865_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186865_p0.sdf