CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180801_s0 (96588)

Formula C₂₅H₄₈O

MW 364.65

InChIKey QVAALZYWZYXTTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 8.0906

PSA 20.23

MR 122.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.91835

PM7_Total_Energy_ev -4015.77652

PM7_Electronic_Energy_ev -34914.95818

PM7_Dipole_Debye 2.02906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev 1.073

PM7_COSMO_Area_square_ang 501

PM7_COSMO_Volue_cubic_ang 566.22

PM7_Electron_Affinity_ev -1.073

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 10.271

PM7_Global_Hardness_ev 5.1355

PM7_Global_Softness_ev 0.19472300652322072

PM7_Chemical_Potential_ev -4.0625

PM7_Electronigativity_ev 4.0625

PM7_Back_Donation_Energy_ev -1.283875

PM7_Electrophilicity_ev 1.6068451221886866

OPENEYE_Name (2~{E},6~{E},11~{R},15~{R})-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

SMILES C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC(=CCO)C

Canonical_SMILES OC/C=C(/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C

InChI 1/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3

InChI_3D 1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+/t22-,23-/m1/s1

AuxInfo 1/0/N:7,8,10,9,5,6,16,17,15,11,19,20,22,21,18,13,1,14,2,12,23,25,24,3,4,26/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;;;;s1;s2;s3;s4s11;s13;;;s15;s16;s16;s17;s17;s7s8s19;s9s18s21;s10s20s22;s12;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s24;s25;s26;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-1.5,-.866,0;-2.5,2.5981,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;1.25,3.0311,0;

Duplicates ChEBI180801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.sdf

Formula	C₂₅H₄₈O
MW	364.65
InChIKey	QVAALZYWZYXTTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	8.0906
PSA	20.23
MR	122.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.91835
PM7_Total_Energy_ev	-4015.77652
PM7_Electronic_Energy_ev	-34914.95818
PM7_Dipole_Debye	2.02906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	1.073
PM7_COSMO_Area_square_ang	501
PM7_COSMO_Volue_cubic_ang	566.22
PM7_Electron_Affinity_ev	-1.073
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	10.271
PM7_Global_Hardness_ev	5.1355
PM7_Global_Softness_ev	0.19472300652322072
PM7_Chemical_Potential_ev	-4.0625
PM7_Electronigativity_ev	4.0625
PM7_Back_Donation_Energy_ev	-1.283875
PM7_Electrophilicity_ev	1.6068451221886866
OPENEYE_Name	(2~{E},6~{E},11~{R},15~{R})-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol
SMILES	C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C
InChI	1/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3
InChI_3D	1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+/t22-,23-/m1/s1
AuxInfo	1/0/N:7,8,10,9,5,6,16,17,15,11,19,20,22,21,18,13,1,14,2,12,23,25,24,3,4,26/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;;;;s1;s2;s3;s4s11;s13;;;s15;s16;s16;s17;s17;s7s8s19;s9s18s21;s10s20s22;s12;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s24;s25;s26;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-1.5,-.866,0;-2.5,2.5981,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;-.5,.866,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0;1.25,3.0311,0;
Duplicates	ChEBI180801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180801_s0.sdf