CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34478 (10990)

Formula C₂₄H₄₁NO₂

MW 375.59

InChIKey FMVHVRYFQIXOAF-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 20

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 6.4117

PSA 49.33

MR 119.75

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.78405

PM7_Total_Energy_ev -4278.19306

PM7_Electronic_Energy_ev -40035.60494

PM7_Dipole_Debye 2.22689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev 0.942

PM7_COSMO_Area_square_ang 429.37

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev -0.942

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 10.478

PM7_Global_Hardness_ev 5.239

PM7_Global_Softness_ev 0.19087612139721322

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.30975

PM7_Electrophilicity_ev 1.7621882992937583

OPENEYE_Name (7~{Z},10~{Z},13~{Z},16~{Z})-~{N}-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)NCCO

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)NCCO

InChI 1/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,9,25,27,26/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;s23;s9s23;d9;s24;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s27;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-5.5,11.2583,0;-6,12.1244,0;-5,10.3923,0;-3.5,11.2583,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-5.067,11.5083,0;-5.933,11.0083,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.25,9.9593,0;-7,12.9904,0;

Duplicates ChEBI34478;ChEBI109536

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.sdf

Formula	C₂₄H₄₁NO₂
MW	375.59
InChIKey	FMVHVRYFQIXOAF-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	20
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	6.4117
PSA	49.33
MR	119.75
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.78405
PM7_Total_Energy_ev	-4278.19306
PM7_Electronic_Energy_ev	-40035.60494
PM7_Dipole_Debye	2.22689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	0.942
PM7_COSMO_Area_square_ang	429.37
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	-0.942
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	10.478
PM7_Global_Hardness_ev	5.239
PM7_Global_Softness_ev	0.19087612139721322
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.30975
PM7_Electrophilicity_ev	1.7621882992937583
OPENEYE_Name	(7~{Z},10~{Z},13~{Z},16~{Z})-~{N}-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)NCCO
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)NCCO
InChI	1/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,9,25,27,26/F:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;s23;s9s23;d9;s24;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s27;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-5.5,11.2583,0;-6,12.1244,0;-5,10.3923,0;-3.5,11.2583,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-5.067,11.5083,0;-5.933,11.0083,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.25,9.9593,0;-7,12.9904,0;
Duplicates	ChEBI34478;ChEBI109536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34478.sdf