CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187233 (101672)

Formula C₃₃H₆₅NO₄

MW 539.88

InChIKey PRINJPAYVNUVQA-XWQTZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 31

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.03

logP 9.8575

PSA 75.63

MR 166.604

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.4954

PM7_Total_Energy_ev -6302.37684

PM7_Electronic_Energy_ev -70666.59952

PM7_Dipole_Debye 4.0079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 612.79

PM7_COSMO_Volue_cubic_ang 825.22

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 1.975760607065063

OPENEYE_Name 2-[[(3~{R})-15-methyl-3-(12-methyltridecoxy)hexadecanoyl]amino]acetic acid

SMILES C(=O)(CC(CCCCCCCCCCCC(C)C)OCCCCCCCCCCCC(C)C)NCC(=O)O

Canonical_SMILES CC(CCCCCCCCCCCO[C@@H](CC(=O)NCC(=O)O)CCCCCCCCCCCC(C)C)C

InChI 1/C33H65NO4/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(35)34-28-33(36)37)38-26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C33H65NO4/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(35)34-28-33(36)37)38-26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,34,35)(H,36,37)/t31-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,7,8,31,32,33,1,2,34,35,36,37,38/E:(1,2)(3,4)(36,37)/F:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,7,8,31,32,33,1,2,34,35,37,36,38/E:(1,2)(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3s4s27;s5s6s28;s7s29;s1s8;d1;d2;s2;s30s33;s3;s3;s3;s4;s4;s4;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;/rC:;.5,2.5981,0;-.6699,-11.1603,0;.6962,-10.7942,0;9.7583,-9.0981,0;11.1244,-8.732,0;-.5,-.866,0;0,1.7321,0;-4,-6.9282,0;5.0622,-5.2321,0;-4.5,-7.7942,0;5.9282,-5.7321,0;-3.5,-6.0622,0;4.1962,-4.7321,0;-3.634,-8.2942,0;6.7942,-6.2321,0;-3,-5.1962,0;3.3301,-4.2321,0;-2.7679,-8.7942,0;7.6603,-6.7321,0;-2.5,-4.3301,0;2.4641,-3.7321,0;-1.9019,-9.2942,0;8.5263,-7.2321,0;-2,-3.4641,0;1.5981,-3.2321,0;-1.0359,-9.7942,0;9.3923,-7.732,0;-1.5,-2.5981,0;.7321,-2.7321,0;-.1699,-10.2942,0;10.2583,-8.232,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-1.1029,-10.9103,0;-.2369,-11.4103,0;-.9199,-11.5933,0;.4462,-11.2272,0;.9462,-10.3612,0;1.1292,-11.0442,0;9.3253,-8.8481,0;10.1913,-9.3481,0;9.5083,-9.5311,0;10.8744,-9.1651,0;11.3744,-8.299,0;11.5574,-8.982,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;5.3122,-4.799,0;4.8122,-5.6651,0;-4.75,-8.2272,0;-4.933,-7.5442,0;5.6782,-6.1651,0;6.1782,-5.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.4462,-4.299,0;3.9462,-5.1651,0;-3.384,-7.8612,0;-3.884,-8.7272,0;6.5442,-6.6651,0;7.0442,-5.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;3.5801,-3.799,0;3.0801,-4.6651,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;7.4103,-7.1651,0;7.9103,-6.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;2.7141,-3.299,0;2.2141,-4.1651,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;8.2763,-7.6651,0;8.7763,-6.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.3481,-3.6651,0;1.8481,-2.799,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;9.1423,-8.1651,0;9.6423,-7.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.4821,-3.1651,0;.9821,-2.299,0;.0801,-9.8612,0;10.5083,-7.799,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI187233

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.sdf

Formula	C₃₃H₆₅NO₄
MW	539.88
InChIKey	PRINJPAYVNUVQA-XWQTZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	31
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.03
logP	9.8575
PSA	75.63
MR	166.604
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.4954
PM7_Total_Energy_ev	-6302.37684
PM7_Electronic_Energy_ev	-70666.59952
PM7_Dipole_Debye	4.0079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	612.79
PM7_COSMO_Volue_cubic_ang	825.22
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	1.975760607065063
OPENEYE_Name	2-[[(3~{R})-15-methyl-3-(12-methyltridecoxy)hexadecanoyl]amino]acetic acid
SMILES	C(=O)(CC(CCCCCCCCCCCC(C)C)OCCCCCCCCCCCC(C)C)NCC(=O)O
Canonical_SMILES	CC(CCCCCCCCCCCO[C@@H](CC(=O)NCC(=O)O)CCCCCCCCCCCC(C)C)C
InChI	1/C33H65NO4/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(35)34-28-33(36)37)38-26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C33H65NO4/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(35)34-28-33(36)37)38-26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,34,35)(H,36,37)/t31-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,7,8,31,32,33,1,2,34,35,36,37,38/E:(1,2)(3,4)(36,37)/F:3,4,5,6,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,7,8,31,32,33,1,2,34,35,37,36,38/E:(1,2)(3,4)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s3s4s27;s5s6s28;s7s29;s1s8;d1;d2;s2;s30s33;s3;s3;s3;s4;s4;s4;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;/rC:;.5,2.5981,0;-.6699,-11.1603,0;.6962,-10.7942,0;9.7583,-9.0981,0;11.1244,-8.732,0;-.5,-.866,0;0,1.7321,0;-4,-6.9282,0;5.0622,-5.2321,0;-4.5,-7.7942,0;5.9282,-5.7321,0;-3.5,-6.0622,0;4.1962,-4.7321,0;-3.634,-8.2942,0;6.7942,-6.2321,0;-3,-5.1962,0;3.3301,-4.2321,0;-2.7679,-8.7942,0;7.6603,-6.7321,0;-2.5,-4.3301,0;2.4641,-3.7321,0;-1.9019,-9.2942,0;8.5263,-7.2321,0;-2,-3.4641,0;1.5981,-3.2321,0;-1.0359,-9.7942,0;9.3923,-7.732,0;-1.5,-2.5981,0;.7321,-2.7321,0;-.1699,-10.2942,0;10.2583,-8.232,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-1.1029,-10.9103,0;-.2369,-11.4103,0;-.9199,-11.5933,0;.4462,-11.2272,0;.9462,-10.3612,0;1.1292,-11.0442,0;9.3253,-8.8481,0;10.1913,-9.3481,0;9.5083,-9.5311,0;10.8744,-9.1651,0;11.3744,-8.299,0;11.5574,-8.982,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;5.3122,-4.799,0;4.8122,-5.6651,0;-4.75,-8.2272,0;-4.933,-7.5442,0;5.6782,-6.1651,0;6.1782,-5.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.4462,-4.299,0;3.9462,-5.1651,0;-3.384,-7.8612,0;-3.884,-8.7272,0;6.5442,-6.6651,0;7.0442,-5.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;3.5801,-3.799,0;3.0801,-4.6651,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;7.4103,-7.1651,0;7.9103,-6.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;2.7141,-3.299,0;2.2141,-4.1651,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;8.2763,-7.6651,0;8.7763,-6.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.3481,-3.6651,0;1.8481,-2.799,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;9.1423,-8.1651,0;9.6423,-7.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.4821,-3.1651,0;.9821,-2.299,0;.0801,-9.8612,0;10.5083,-7.799,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI187233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187233.sdf