CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184077_s0 (98817)

Formula C₂₄H₃₉NO₄

MW 405.58

InChIKey IBFIBMHGNMSQLB-HRNBZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.4748

PSA 86.63

MR 121.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.32906

PM7_Total_Energy_ev -4842.58917

PM7_Electronic_Energy_ev -45076.75827

PM7_Dipole_Debye 1.90325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 439.44

PM7_COSMO_Volue_cubic_ang 575.19

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 10.02

PM7_Global_Hardness_ev 5.01

PM7_Global_Softness_ev 0.1996007984031936

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.2525

PM7_Electrophilicity_ev 2.0579521956087823

OPENEYE_Name (3~{R})-3-hydroxy-4-[[(5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid

SMILES C(=CCC=CCCCC(=O)NCC(CC(=O)O)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC[C@@H](CC(=O)O)O

InChI 1/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)25-21-22(26)20-24(28)29/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)25-21-22(26)20-24(28)29/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3,(H,25,27)(H,28,29)/b7-6+,10-9+,13-12+,16-15+/t22-/m1/s1

AuxInfo 1/1/N:11,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,18,23,24,9,10,25,29,26,27,28/E:(28,29)/F:11,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,18,23,24,9,10,25,29,26,28,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s19s21;;s18s23;s9s23;d9;d10;s10;s24;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;s25;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;5,-10.3923,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;4.5,-9.5263,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3.5,-7.7942,0;4,-8.6603,0;3,-6.9282,0;1.5,-7.7942,0;4.5,-11.2583,0;6,-10.3923,0;3.134,-9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;4.067,-9.7763,0;4.933,-9.2763,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;3.25,-6.4952,0;6.25,-10.8253,0;3.134,-9.6603,0;

Duplicates ChEBI184077_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.sdf

Formula	C₂₄H₃₉NO₄
MW	405.58
InChIKey	IBFIBMHGNMSQLB-HRNBZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.4748
PSA	86.63
MR	121.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.32906
PM7_Total_Energy_ev	-4842.58917
PM7_Electronic_Energy_ev	-45076.75827
PM7_Dipole_Debye	1.90325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	439.44
PM7_COSMO_Volue_cubic_ang	575.19
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	10.02
PM7_Global_Hardness_ev	5.01
PM7_Global_Softness_ev	0.1996007984031936
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.2525
PM7_Electrophilicity_ev	2.0579521956087823
OPENEYE_Name	(3~{R})-3-hydroxy-4-[[(5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
SMILES	C(=CCC=CCCCC(=O)NCC(CC(=O)O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NC[C@@H](CC(=O)O)O
InChI	1/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)25-21-22(26)20-24(28)29/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)25-21-22(26)20-24(28)29/h6-7,9-10,12-13,15-16,22,26H,2-5,8,11,14,17-21H2,1H3,(H,25,27)(H,28,29)/b7-6+,10-9+,13-12+,16-15+/t22-/m1/s1
AuxInfo	1/1/N:11,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,18,23,24,9,10,25,29,26,27,28/E:(28,29)/F:11,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,18,23,24,9,10,25,29,26,28,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s19s21;;s18s23;s9s23;d9;d10;s10;s24;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;s25;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;5,-10.3923,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;4.5,-9.5263,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3.5,-7.7942,0;4,-8.6603,0;3,-6.9282,0;1.5,-7.7942,0;4.5,-11.2583,0;6,-10.3923,0;3.134,-9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;4.067,-9.7763,0;4.933,-9.2763,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;3.25,-6.4952,0;6.25,-10.8253,0;3.134,-9.6603,0;
Duplicates	ChEBI184077_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184077_s0.sdf