CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15441 (4954)

Formula C₃₀H₅₀O

MW 426.72

InChIKey QYIMSPSDBYKPPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 9.8162

PSA 12.53

MR 142.963

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.80644

PM7_Total_Energy_ev -4654.78263

PM7_Electronic_Energy_ev -49616.44598

PM7_Dipole_Debye 2.11115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev 1.237

PM7_COSMO_Area_square_ang 473.92

PM7_COSMO_Volue_cubic_ang 670.07

PM7_Electron_Affinity_ev -1.237

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 10.044

PM7_Global_Hardness_ev 5.022

PM7_Global_Softness_ev 0.19912385503783353

PM7_Chemical_Potential_ev -3.785

PM7_Electronigativity_ev 3.785

PM7_Back_Donation_Energy_ev -1.2555

PM7_Electrophilicity_ev 1.4263465750696933

OPENEYE_Name (3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{E})-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

SMILES C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C

Canonical_SMILES C/C(=CCC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3

InChI_3D 1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,1,2,3,28,26,27,4,5,29,30,6,7,8,9,10,11,12,31/E:(1,2)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;;s11;s6;s6;s7;s8;s9;s10;s12;s12;s2;s3s21;s1;s4;s5;s7s24;s8s25;s9s23;s10;s11s29;s11s12;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:9.1655,-2.8819,0;5.9271,-1.2967,0;3.1084,-2.3238,0;8.9191,.7152,0;.1164,-4.3358,0;9.9318,-3.5244,0;6.1004,-.3119,0;2.9351,-3.3087,0;9.6854,.0727,0;-.6498,-3.6933,0;;1,0,0;10.8714,-3.1821,0;9.7585,-4.5093,0;5.3342,.3306,0;3.7014,-3.9512,0;10.625,.4151,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;4.9876,-1.6391,0;4.048,-1.9815,0;9.3388,-1.897,0;7.9796,.3728,0;1.056,-3.9934,0;7.04,.0305,0;1.9956,-3.6511,0;9.5121,-.9122,0;-.4766,-2.7084,0;-.3033,-1.7235,0;.5,.8682,0;8.6958,-3.0531,0;6.3103,-1.618,0;2.7253,-2.0026,0;9.0058,1.2076,0;.0298,-4.8282,0;-.47,.1707,0;10.7002,-2.7123,0;11.0426,-3.6518,0;11.3412,-3.0109,0;10.251,-4.5959,0;9.2661,-4.4226,0;9.6719,-5.0017,0;5.0129,-.0525,0;5.6554,.7138,0;4.951,.6519,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;10.4538,.8848,0;10.7962,-.0547,0;11.0948,.5862,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;4.8164,-1.1693,0;5.1587,-2.1089,0;4.2192,-2.4512,0;3.8768,-1.5117,0;8.8464,-1.8104,0;9.8313,-1.9837,0;8.1507,-.0969,0;7.8084,.8426,0;.8848,-3.5236,0;1.2272,-4.4632,0;6.8688,.5003,0;7.2112,-.4393,0;2.1668,-4.1208,0;1.8244,-3.1813,0;10.0046,-.9988,0;9.0197,-.8255,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;

Duplicates ChEBI15441;ChEBI78662_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	QYIMSPSDBYKPPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	9.8162
PSA	12.53
MR	142.963
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.80644
PM7_Total_Energy_ev	-4654.78263
PM7_Electronic_Energy_ev	-49616.44598
PM7_Dipole_Debye	2.11115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	1.237
PM7_COSMO_Area_square_ang	473.92
PM7_COSMO_Volue_cubic_ang	670.07
PM7_Electron_Affinity_ev	-1.237
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	10.044
PM7_Global_Hardness_ev	5.022
PM7_Global_Softness_ev	0.19912385503783353
PM7_Chemical_Potential_ev	-3.785
PM7_Electronigativity_ev	3.785
PM7_Back_Donation_Energy_ev	-1.2555
PM7_Electrophilicity_ev	1.4263465750696933
OPENEYE_Name	(3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{E})-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C
Canonical_SMILES	C/C(=CCC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3
InChI_3D	1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,1,2,3,28,26,27,4,5,29,30,6,7,8,9,10,11,12,31/E:(1,2)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;;s11;s6;s6;s7;s8;s9;s10;s12;s12;s2;s3s21;s1;s4;s5;s7s24;s8s25;s9s23;s10;s11s29;s11s12;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:9.1655,-2.8819,0;5.9271,-1.2967,0;3.1084,-2.3238,0;8.9191,.7152,0;.1164,-4.3358,0;9.9318,-3.5244,0;6.1004,-.3119,0;2.9351,-3.3087,0;9.6854,.0727,0;-.6498,-3.6933,0;;1,0,0;10.8714,-3.1821,0;9.7585,-4.5093,0;5.3342,.3306,0;3.7014,-3.9512,0;10.625,.4151,0;-1.5894,-4.0356,0;2.6449,.5973,0;1.3033,-1.7235,0;4.9876,-1.6391,0;4.048,-1.9815,0;9.3388,-1.897,0;7.9796,.3728,0;1.056,-3.9934,0;7.04,.0305,0;1.9956,-3.6511,0;9.5121,-.9122,0;-.4766,-2.7084,0;-.3033,-1.7235,0;.5,.8682,0;8.6958,-3.0531,0;6.3103,-1.618,0;2.7253,-2.0026,0;9.0058,1.2076,0;.0298,-4.8282,0;-.47,.1707,0;10.7002,-2.7123,0;11.0426,-3.6518,0;11.3412,-3.0109,0;10.251,-4.5959,0;9.2661,-4.4226,0;9.6719,-5.0017,0;5.0129,-.0525,0;5.6554,.7138,0;4.951,.6519,0;4.0227,-3.5681,0;3.3802,-4.3343,0;4.0846,-4.2725,0;10.4538,.8848,0;10.7962,-.0547,0;11.0948,.5862,0;-1.4182,-4.5054,0;-1.7606,-3.5658,0;-2.0592,-4.2068,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;4.8164,-1.1693,0;5.1587,-2.1089,0;4.2192,-2.4512,0;3.8768,-1.5117,0;8.8464,-1.8104,0;9.8313,-1.9837,0;8.1507,-.0969,0;7.8084,.8426,0;.8848,-3.5236,0;1.2272,-4.4632,0;6.8688,.5003,0;7.2112,-.4393,0;2.1668,-4.1208,0;1.8244,-3.1813,0;10.0046,-.9988,0;9.0197,-.8255,0;-.969,-2.6217,0;.0159,-2.795,0;.1892,-1.8102,0;-.7957,-1.6369,0;
Duplicates	ChEBI15441;ChEBI78662_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15441.sdf