CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178191 (94335)

Formula C₂₅H₄₉NO₃

MW 411.67

InChIKey RDUKYODUVJPRLK-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 25

Unbranched_Chain 22

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.76

logP 7.7901

PSA 66.4

MR 127.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.69152

PM7_Total_Energy_ev -4807.92638

PM7_Electronic_Energy_ev -37136.08631

PM7_Dipole_Debye 3.09391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev 0.504

PM7_COSMO_Area_square_ang 568.21

PM7_COSMO_Volue_cubic_ang 601.05

PM7_Electron_Affinity_ev -0.504

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 2.184085601013418

OPENEYE_Name 2-(tricosanoylamino)acetic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCC)NCC(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O

InChI 1/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:3,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,4,5,1,2,26,27,28,29/E:(28,29)/F:3,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,4,5,1,2,26,27,29,28/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s1s5;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:;.5,2.5981,0;13.5884,-12.4641,0;-.5,-.866,0;0,1.7321,0;12.7224,-11.9641,0;-1,-1.7321,0;11.8564,-11.4641,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-2,-3.4641,0;10.1243,-10.4641,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-.268,-4.4641,0;8.3923,-9.4641,0;.5981,-4.9641,0;7.5263,-8.9641,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI178191

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.sdf

Formula	C₂₅H₄₉NO₃
MW	411.67
InChIKey	RDUKYODUVJPRLK-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	25
Unbranched_Chain	22
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.76
logP	7.7901
PSA	66.4
MR	127.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.69152
PM7_Total_Energy_ev	-4807.92638
PM7_Electronic_Energy_ev	-37136.08631
PM7_Dipole_Debye	3.09391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	0.504
PM7_COSMO_Area_square_ang	568.21
PM7_COSMO_Volue_cubic_ang	601.05
PM7_Electron_Affinity_ev	-0.504
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	2.184085601013418
OPENEYE_Name	2-(tricosanoylamino)acetic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCC)NCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChI	1/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:3,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,4,5,1,2,26,27,28,29/E:(28,29)/F:3,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,4,5,1,2,26,27,29,28/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s1s5;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:;.5,2.5981,0;13.5884,-12.4641,0;-.5,-.866,0;0,1.7321,0;12.7224,-11.9641,0;-1,-1.7321,0;11.8564,-11.4641,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-2,-3.4641,0;10.1243,-10.4641,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-.268,-4.4641,0;8.3923,-9.4641,0;.5981,-4.9641,0;7.5263,-8.9641,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI178191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178191.sdf