CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45707 (13551)

Formula C₄₁H₆₂O

MW 570.94

InChIKey IUUXWKRRZDDNQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

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 2

XLogP3 0

XLogP 11.21

logP 13.0109

PSA 9.23

MR 195.11

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.0276

PM7_Total_Energy_ev -6166.76446

PM7_Electronic_Energy_ev -62140.62662

PM7_Dipole_Debye 1.86146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.706

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 725.01

PM7_COSMO_Volue_cubic_ang 868.81

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 7.706

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 2.613208912037037

OPENEYE_Name (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene

SMILES C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C=C(C=CC=C(C=CC=C(C)CCCC(C)(C)OC)C)C

Canonical_SMILES COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)(C)C

InChI 1/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3

InChI_3D 1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

AuxInfo 1/0/N:28,29,24,23,30,26,25,27,31,32,33,2,1,34,4,3,35,5,39,14,10,9,38,7,6,15,12,11,36,8,13,37,40,21,17,16,22,19,18,20,41,42/E:(1,2)(9,10)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;;s6w9;s7w10;s8w11;w12;w13;d14;w15;s16;s17;s18;s19;s20;s21;s21;s22;;;;s14;s15;s19s35;s20;s22s34;s37;s39;s31s32s40;s33s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;3,5.1962,0;-.5,2.5981,0;0,-3.4641,0;2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;4,5.1962,0;-4,-8.6603,0;-.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;4.5,6.0622,0;-4.5,-9.5263,0;-1,-8.6603,0;1,1.7321,0;-1.5,-2.5981,0;1,5.1962,0;-3,-5.1962,0;5.5,6.0622,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;3.366,10.0263,0;2,10.3923,0;.7679,8.5263,0;-3,-8.6603,0;-1,-6.9282,0;-1.5,-6.0622,0;4,6.9282,0;-2,-8.6603,0;3.5,7.7942,0;3,8.6603,0;2.5,9.5263,0;1.634,9.0263,0;.5,0,0;-1,-.866,0;-.25,3.8971,0;-.25,-4.7631,0;2.75,5.6292,0;-1,2.5981,0;.5,-3.4641,0;2.75,3.8971,0;-1,.866,0;.5,-1.7321,0;1.25,3.0311,0;-1.75,-3.8971,0;4.25,4.7631,0;-4.25,-8.2272,0;0,-7.7942,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1.433,5.4462,0;.567,4.9462,0;.75,5.6292,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;5.5,5.5622,0;5.5,6.5622,0;6,6.0622,0;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;3.616,9.5933,0;3.116,10.4593,0;3.799,10.2763,0;2.433,10.6423,0;1.567,10.1423,0;1.75,10.8253,0;.5179,8.9593,0;1.0179,8.0933,0;.3349,8.2763,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-1.933,-6.3122,0;-1.067,-5.8122,0;4.433,7.1782,0;3.567,6.6782,0;-2,-9.1603,0;-2,-8.1603,0;3.933,8.0442,0;3.067,7.5442,0;3.433,8.9103,0;2.567,8.4103,0;

Duplicates ChEBI45707

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.sdf

Formula	C₄₁H₆₂O
MW	570.94
InChIKey	IUUXWKRRZDDNQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
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	2
XLogP3	0
XLogP	11.21
logP	13.0109
PSA	9.23
MR	195.11
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.0276
PM7_Total_Energy_ev	-6166.76446
PM7_Electronic_Energy_ev	-62140.62662
PM7_Dipole_Debye	1.86146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.706
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	725.01
PM7_COSMO_Volue_cubic_ang	868.81
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	7.706
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	2.613208912037037
OPENEYE_Name	(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene
SMILES	C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C=C(C=CC=C(C=CC=C(C)CCCC(C)(C)OC)C)C
Canonical_SMILES	COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)/C)/C)/C)(C)C
InChI	1/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3
InChI_3D	1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
AuxInfo	1/0/N:28,29,24,23,30,26,25,27,31,32,33,2,1,34,4,3,35,5,39,14,10,9,38,7,6,15,12,11,36,8,13,37,40,21,17,16,22,19,18,20,41,42/E:(1,2)(9,10)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;;s6w9;s7w10;s8w11;w12;w13;d14;w15;s16;s17;s18;s19;s20;s21;s21;s22;;;;s14;s15;s19s35;s20;s22s34;s37;s39;s31s32s40;s33s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;3,5.1962,0;-.5,2.5981,0;0,-3.4641,0;2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;4,5.1962,0;-4,-8.6603,0;-.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;4.5,6.0622,0;-4.5,-9.5263,0;-1,-8.6603,0;1,1.7321,0;-1.5,-2.5981,0;1,5.1962,0;-3,-5.1962,0;5.5,6.0622,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;3.366,10.0263,0;2,10.3923,0;.7679,8.5263,0;-3,-8.6603,0;-1,-6.9282,0;-1.5,-6.0622,0;4,6.9282,0;-2,-8.6603,0;3.5,7.7942,0;3,8.6603,0;2.5,9.5263,0;1.634,9.0263,0;.5,0,0;-1,-.866,0;-.25,3.8971,0;-.25,-4.7631,0;2.75,5.6292,0;-1,2.5981,0;.5,-3.4641,0;2.75,3.8971,0;-1,.866,0;.5,-1.7321,0;1.25,3.0311,0;-1.75,-3.8971,0;4.25,4.7631,0;-4.25,-8.2272,0;0,-7.7942,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;1.433,5.4462,0;.567,4.9462,0;.75,5.6292,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;5.5,5.5622,0;5.5,6.5622,0;6,6.0622,0;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;3.616,9.5933,0;3.116,10.4593,0;3.799,10.2763,0;2.433,10.6423,0;1.567,10.1423,0;1.75,10.8253,0;.5179,8.9593,0;1.0179,8.0933,0;.3349,8.2763,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-1.933,-6.3122,0;-1.067,-5.8122,0;4.433,7.1782,0;3.567,6.6782,0;-2,-9.1603,0;-2,-8.1603,0;3.933,8.0442,0;3.067,7.5442,0;3.433,8.9103,0;2.567,8.4103,0;
Duplicates	ChEBI45707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45707.sdf