CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188048 (102414)

Formula C₂₅H₅₀O

MW 366.67

InChIKey HAGKFWXVDSAFHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 23

Unbranched_Chain 26

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 11.29

logP 9.1775

PSA 17.07

MR 122.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.72143

PM7_Total_Energy_ev -4043.82497

PM7_Electronic_Energy_ev -31623.29192

PM7_Dipole_Debye 2.94032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 540.79

PM7_COSMO_Volue_cubic_ang 566.1

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 2.1105880615756676

OPENEYE_Name pentacosanal

SMILES C(=O)CCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI 1/C25H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h25H,2-24H2,1H3

InChI_3D 1S/C25H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h25H,2-24H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,26/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d1;s1;s2;s2;s2;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;/rC:;15.3205,-13.4641,0;-.5,-.866,0;14.4545,-12.9641,0;-1,-1.7321,0;13.5884,-12.4641,0;-1.5,-2.5981,0;12.7224,-11.9641,0;-2,-3.4641,0;11.8564,-11.4641,0;-1.134,-3.9641,0;10.9904,-10.9641,0;-.268,-4.4641,0;10.1243,-10.4641,0;.5981,-4.9641,0;9.2583,-9.9641,0;1.4641,-5.4641,0;8.3923,-9.4641,0;2.3301,-5.9641,0;7.5263,-8.9641,0;3.1961,-6.4641,0;6.6602,-8.4641,0;4.0622,-6.9641,0;5.7942,-7.9641,0;4.9282,-7.4641,0;1,0,0;-.25,.433,0;15.5705,-13.0311,0;15.0705,-13.8971,0;15.7535,-13.7141,0;-.067,-1.116,0;-.933,-.616,0;14.2045,-13.3971,0;14.7045,-12.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;5.1782,-7.0311,0;4.6782,-7.8971,0;

Duplicates ChEBI188048

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.sdf

Formula	C₂₅H₅₀O
MW	366.67
InChIKey	HAGKFWXVDSAFHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	23
Unbranched_Chain	26
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	11.29
logP	9.1775
PSA	17.07
MR	122.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.72143
PM7_Total_Energy_ev	-4043.82497
PM7_Electronic_Energy_ev	-31623.29192
PM7_Dipole_Debye	2.94032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	540.79
PM7_COSMO_Volue_cubic_ang	566.1
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	2.1105880615756676
OPENEYE_Name	pentacosanal
SMILES	C(=O)CCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC=O
InChI	1/C25H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h25H,2-24H2,1H3
InChI_3D	1S/C25H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h25H,2-24H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,26/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d1;s1;s2;s2;s2;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;/rC:;15.3205,-13.4641,0;-.5,-.866,0;14.4545,-12.9641,0;-1,-1.7321,0;13.5884,-12.4641,0;-1.5,-2.5981,0;12.7224,-11.9641,0;-2,-3.4641,0;11.8564,-11.4641,0;-1.134,-3.9641,0;10.9904,-10.9641,0;-.268,-4.4641,0;10.1243,-10.4641,0;.5981,-4.9641,0;9.2583,-9.9641,0;1.4641,-5.4641,0;8.3923,-9.4641,0;2.3301,-5.9641,0;7.5263,-8.9641,0;3.1961,-6.4641,0;6.6602,-8.4641,0;4.0622,-6.9641,0;5.7942,-7.9641,0;4.9282,-7.4641,0;1,0,0;-.25,.433,0;15.5705,-13.0311,0;15.0705,-13.8971,0;15.7535,-13.7141,0;-.067,-1.116,0;-.933,-.616,0;14.2045,-13.3971,0;14.7045,-12.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;5.1782,-7.0311,0;4.6782,-7.8971,0;
Duplicates	ChEBI188048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188048.sdf