CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49388 (14238)

Formula C₅₀H₇₆O₄

MW 741.15

InChIKey UVCQMCCIAHQDAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 12.32

logP 12.434

PSA 80.92

MR 241.101

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.56368

PM7_Total_Energy_ev -8347.72658

PM7_Electronic_Energy_ev -86578.58896

PM7_Dipole_Debye 4.23885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.845

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 931.63

PM7_COSMO_Volue_cubic_ang 1084.92

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 7.845

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 2.586546822272216

OPENEYE_Name (5~{S},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E},30~{E},32~{S})-5,32-bis(1-hydroxy-1-methyl-ethyl)-2,8,12,16,21,25,29,35-octamethyl-hexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol

SMILES C(=CC=C(C=CC=C(C=CC=C(C=CC(CCC(C)(C)O)C(C)(C)O)C)C)C)C=C(C=CC=C(C=CC=C(C=CC(CCC(C)(C)O)C(C)(C)O)C)C)C

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

InChI 1/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3

InChI_3D 1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1

AuxInfo 1/0/N:27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,17,18,19,20,41,42,43,44,21,22,23,24,25,26,45,46,47,48,49,50,51,52,53,54/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;w17;w18;s7w11;s8w12;s9w13;s10w14;w15s17;w16s18;s21;s22;s23;s24;s25;s26;;;;;;;;;;;s41;s42;s19s41;s20s42;s33s34s43;s35s36s44;s37s38s45;s39s40s46;s47;s48;s49;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;1.5,6.0622,0;-3.5,-6.0622,0;-.5,2.5981,0;0,-3.4641,0;1,5.1962,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;1,6.9282,0;-4.5,-6.0622,0;2.5,7.7942,0;-6,-6.9282,0;3,6.9282,0;-6.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;1.5,7.7942,0;-5,-6.9282,0;1,1.7321,0;-1.5,-2.5981,0;2.5,4.3301,0;-1.5,-6.0622,0;1,8.6603,0;-4.5,-7.7942,0;3,9.9282,0;4,10.9282,0;-8.5,-4.7942,0;-7.5,-3.7942,0;5,5.9282,0;4,4.9282,0;-8.5,-8.7942,0;-7.5,-9.7942,0;4,7.9282,0;-7.5,-6.7942,0;4,8.9282,0;-7.5,-5.7942,0;4,6.9282,0;-7.5,-7.7942,0;4,9.9282,0;-7.5,-4.7942,0;4,5.9282,0;-7.5,-8.7942,0;5,9.9282,0;-6.5,-4.7942,0;3,5.9282,0;-6.5,-8.7942,0;.5,0,0;-1,-.866,0;-.25,3.8971,0;-.25,-4.7631,0;2,6.0622,0;-3.25,-6.4952,0;-1,2.5981,0;.5,-3.4641,0;.5,5.1962,0;-3.25,-4.7631,0;-1,.866,0;.5,-1.7321,0;1.25,3.0311,0;-1.75,-3.8971,0;.5,6.9282,0;-4.75,-5.6292,0;2.75,8.2272,0;-6.25,-6.4952,0;2.75,6.4952,0;-6.25,-8.2272,0;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;2.5,4.8301,0;2.5,3.8301,0;3,4.3301,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;1.433,8.9103,0;.567,8.4103,0;.75,9.0933,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;3,9.4282,0;3,10.4282,0;2.5,9.9282,0;3.5,10.9282,0;4.5,10.9282,0;4,11.4282,0;-8.5,-5.2942,0;-8.5,-4.2942,0;-9,-4.7942,0;-8,-3.7942,0;-7,-3.7942,0;-7.5,-3.2942,0;5,6.4282,0;5,5.4282,0;5.5,5.9282,0;4.5,4.9282,0;3.5,4.9282,0;4,4.4282,0;-8.5,-8.2942,0;-8.5,-9.2942,0;-9,-8.7942,0;-8,-9.7942,0;-7,-9.7942,0;-7.5,-10.2942,0;4.5,7.9282,0;3.5,7.9282,0;-8,-6.7942,0;-7,-6.7942,0;3.5,8.9282,0;4.5,8.9282,0;-8,-5.7942,0;-7,-5.7942,0;4.5,6.9282,0;-8,-7.7942,0;5.25,10.3612,0;-6.25,-4.3612,0;2.75,5.4952,0;-6.25,-9.2272,0;

Duplicates ChEBI49388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.sdf

Formula	C₅₀H₇₆O₄
MW	741.15
InChIKey	UVCQMCCIAHQDAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	12.32
logP	12.434
PSA	80.92
MR	241.101
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.56368
PM7_Total_Energy_ev	-8347.72658
PM7_Electronic_Energy_ev	-86578.58896
PM7_Dipole_Debye	4.23885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.845
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	931.63
PM7_COSMO_Volue_cubic_ang	1084.92
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	7.845
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	2.586546822272216
OPENEYE_Name	(5~{S},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E},30~{E},32~{S})-5,32-bis(1-hydroxy-1-methyl-ethyl)-2,8,12,16,21,25,29,35-octamethyl-hexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C=CC(CCC(C)(C)O)C(C)(C)O)C)C)C)C=C(C=CC=C(C=CC=C(C=CC(CCC(C)(C)O)C(C)(C)O)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=C(C=C[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)C)C
InChI	1/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3
InChI_3D	1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1
AuxInfo	1/0/N:27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,3,4,5,6,11,12,7,8,13,14,9,10,15,16,17,18,19,20,41,42,43,44,21,22,23,24,25,26,45,46,47,48,49,50,51,52,53,54/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;w17;w18;s7w11;s8w12;s9w13;s10w14;w15s17;w16s18;s21;s22;s23;s24;s25;s26;;;;;;;;;;;s41;s42;s19s41;s20s42;s33s34s43;s35s36s44;s37s38s45;s39s40s46;s47;s48;s49;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s51;s52;s53;s54;/rC:;-.5,-.866,0;0,3.4641,0;-.5,-4.3301,0;1.5,6.0622,0;-3.5,-6.0622,0;-.5,2.5981,0;0,-3.4641,0;1,5.1962,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,-4.3301,0;1,6.9282,0;-4.5,-6.0622,0;2.5,7.7942,0;-6,-6.9282,0;3,6.9282,0;-6.5,-7.7942,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;-2,-5.1962,0;1.5,7.7942,0;-5,-6.9282,0;1,1.7321,0;-1.5,-2.5981,0;2.5,4.3301,0;-1.5,-6.0622,0;1,8.6603,0;-4.5,-7.7942,0;3,9.9282,0;4,10.9282,0;-8.5,-4.7942,0;-7.5,-3.7942,0;5,5.9282,0;4,4.9282,0;-8.5,-8.7942,0;-7.5,-9.7942,0;4,7.9282,0;-7.5,-6.7942,0;4,8.9282,0;-7.5,-5.7942,0;4,6.9282,0;-7.5,-7.7942,0;4,9.9282,0;-7.5,-4.7942,0;4,5.9282,0;-7.5,-8.7942,0;5,9.9282,0;-6.5,-4.7942,0;3,5.9282,0;-6.5,-8.7942,0;.5,0,0;-1,-.866,0;-.25,3.8971,0;-.25,-4.7631,0;2,6.0622,0;-3.25,-6.4952,0;-1,2.5981,0;.5,-3.4641,0;.5,5.1962,0;-3.25,-4.7631,0;-1,.866,0;.5,-1.7321,0;1.25,3.0311,0;-1.75,-3.8971,0;.5,6.9282,0;-4.75,-5.6292,0;2.75,8.2272,0;-6.25,-6.4952,0;2.75,6.4952,0;-6.25,-8.2272,0;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;2.5,4.8301,0;2.5,3.8301,0;3,4.3301,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;1.433,8.9103,0;.567,8.4103,0;.75,9.0933,0;-4.933,-8.0442,0;-4.067,-7.5442,0;-4.25,-8.2272,0;3,9.4282,0;3,10.4282,0;2.5,9.9282,0;3.5,10.9282,0;4.5,10.9282,0;4,11.4282,0;-8.5,-5.2942,0;-8.5,-4.2942,0;-9,-4.7942,0;-8,-3.7942,0;-7,-3.7942,0;-7.5,-3.2942,0;5,6.4282,0;5,5.4282,0;5.5,5.9282,0;4.5,4.9282,0;3.5,4.9282,0;4,4.4282,0;-8.5,-8.2942,0;-8.5,-9.2942,0;-9,-8.7942,0;-8,-9.7942,0;-7,-9.7942,0;-7.5,-10.2942,0;4.5,7.9282,0;3.5,7.9282,0;-8,-6.7942,0;-7,-6.7942,0;3.5,8.9282,0;4.5,8.9282,0;-8,-5.7942,0;-7,-5.7942,0;4.5,6.9282,0;-8,-7.7942,0;5.25,10.3612,0;-6.25,-4.3612,0;2.75,5.4952,0;-6.25,-9.2272,0;
Duplicates	ChEBI49388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49388.sdf