CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177784 (94039)

Formula C₂₁H₃₉NO₃

MW 353.54

InChIKey DIOYAVUHUXAUPX-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.5669

PSA 57.61

MR 107.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.93026

PM7_Total_Energy_ev -4179.96308

PM7_Electronic_Energy_ev -31615.14415

PM7_Dipole_Debye 4.52769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 472.29

PM7_COSMO_Volue_cubic_ang 504.63

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.2107591389114543

OPENEYE_Name 2-[methyl-[(~{Z})-octadec-9-enoyl]amino]acetic acid

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)N(C)CC(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)N(CC(=O)O)C

InChI 1/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-

AuxInfo 1/1/N:5,6,11,15,19,21,17,13,8,2,1,7,12,16,20,18,14,9,10,3,4,22,23,24,25/E:(24,25)/F:5,6,11,15,19,21,17,13,8,2,1,7,12,16,20,18,14,9,10,3,4,22,23,25,24/rA:64nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16s18;s17s19;s3s6s10;d3;d4;s4;s1;s2;s5;s5;s5;s6;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;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-4.5,9.5263,0;-8.5,-.866,0;-2.5,7.7942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-4,8.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-5.5,9.5263,0;-4,10.3923,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.5,7.2942,0;-2.5,8.2942,0;-2,7.7942,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,8.4103,0;-3.567,8.9103,0;-7.5,-.366,0;-7.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-4.25,10.8253,0;

Duplicates ChEBI177784

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.sdf

Formula	C₂₁H₃₉NO₃
MW	353.54
InChIKey	DIOYAVUHUXAUPX-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.5669
PSA	57.61
MR	107.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.93026
PM7_Total_Energy_ev	-4179.96308
PM7_Electronic_Energy_ev	-31615.14415
PM7_Dipole_Debye	4.52769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	472.29
PM7_COSMO_Volue_cubic_ang	504.63
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.2107591389114543
OPENEYE_Name	2-[methyl-[(~{Z})-octadec-9-enoyl]amino]acetic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)N(C)CC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)N(CC(=O)O)C
InChI	1/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-
AuxInfo	1/1/N:5,6,11,15,19,21,17,13,8,2,1,7,12,16,20,18,14,9,10,3,4,22,23,24,25/E:(24,25)/F:5,6,11,15,19,21,17,13,8,2,1,7,12,16,20,18,14,9,10,3,4,22,23,25,24/rA:64nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16s18;s17s19;s3s6s10;d3;d4;s4;s1;s2;s5;s5;s5;s6;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;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-4.5,9.5263,0;-8.5,-.866,0;-2.5,7.7942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-4,8.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-5.5,9.5263,0;-4,10.3923,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-2.5,7.2942,0;-2.5,8.2942,0;-2,7.7942,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,8.4103,0;-3.567,8.9103,0;-7.5,-.366,0;-7.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-4.25,10.8253,0;
Duplicates	ChEBI177784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177784.sdf