CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4851 (2009)

Formula C₄₀H₅₄O₂

MW 566.87

InChIKey DHHWDJUUTBWANN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.67

logP 10.3234

PSA 40.46

MR 186.282

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.89068

PM7_Total_Energy_ev -6230.28811

PM7_Electronic_Energy_ev -59988.05215

PM7_Dipole_Debye 4.35508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 680.54

PM7_COSMO_Volue_cubic_ang 794.32

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 3.061626204169662

OPENEYE_Name (1~{S},4~{E})-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-18-[(4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-ol

SMILES C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(CC2(C)C)O)C)C)C)C)C)C(CC1O)(C)C)C

Canonical_SMILES C/C(=CC=CC(=CC=C/1C(=C[C@H](CC1(C)C)O)C)C)/C=C/C=C/C(=C/C=C/C(=C/C=C1/C(=C[C@H](CC1(C)C)O)C)/C)/C

InChI 1/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3

InChI_3D 1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,15,16,19,20,17,18,9,10,7,8,1,2,25,26,23,24,21,22,3,4,27,28,5,6,29,30,41,42/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)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;w5;w6;s7;s8;;s11;;;w11;w12;w13;w14;s13;s14;w9s17;w10s18;s15w19;s16w20;;;s1s25;s2s26;s5s25;s6s26;s3;s4;s21;s22;s23;s24;s29;s29;s30;s30;s27;s28;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s28;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;s42;/rC:;9.2948,-14.3835,0;.8675,-.4975,0;8.4273,-13.886,0;1.735,0,0;7.5598,-14.3835,0;2.6003,-.5013,0;6.0455,-13.5063,0;2.5988,-1.5013,0;6.047,-12.5063,0;4.3236,-6.5038,0;4.3222,-7.5038,0;4.328,-3.5038,0;4.3178,-10.5038,0;5.1904,-6.005,0;3.4554,-8.0025,0;3.4627,-3.0025,0;5.1831,-11.005,0;4.3265,-4.5038,0;4.3193,-9.5038,0;3.4641,-2.0025,0;5.1817,-12.005,0;5.1918,-5.005,0;3.454,-9.0025,0;.8675,1.5129,0;8.4273,-15.8964,0;0,1.0052,0;9.2948,-15.3887,0;1.735,1.0052,0;7.5598,-15.3887,0;.8675,-2.2475,0;8.4273,-12.886,0;4.3309,-1.5038,0;4.3149,-12.5038,0;6.0586,-4.5063,0;2.5872,-9.5012,0;2.34,2.6473,0;2.7195,.8296,0;6.9548,-17.0308,0;6.5753,-15.2131,0;-.9845,.8296,0;10.2793,-15.2131,0;-.4326,-.2506,0;9.7275,-14.1328,0;3.0337,-.2519,0;5.6122,-13.7556,0;2.1655,-1.7506,0;6.4804,-12.2569,0;3.891,-6.2531,0;4.7548,-7.7544,0;4.7614,-3.2544,0;3.8845,-10.7531,0;5.623,-6.2556,0;3.0228,-7.7519,0;3.0293,-3.2519,0;5.6165,-10.7556,0;3.8932,-4.7531,0;4.7527,-9.2544,0;.5454,1.8953,0;1.1896,1.8953,0;8.7495,-16.2788,0;8.1052,-16.2788,0;-.1729,1.4744,0;9.4677,-15.8578,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;7.9273,-12.886,0;8.9273,-12.886,0;8.4273,-12.386,0;4.5803,-1.9371,0;4.0815,-1.0704,0;4.7643,-1.2544,0;4.0656,-12.0704,0;4.5643,-12.9371,0;3.8816,-12.7531,0;6.308,-4.9397,0;5.8092,-4.0729,0;6.492,-4.2569,0;2.3379,-9.0679,0;2.8366,-9.9346,0;2.1539,-9.7506,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;7.424,-17.2036,0;6.4856,-16.8579,0;6.782,-17.4999,0;6.4876,-15.7053,0;6.6631,-14.7209,0;6.0831,-15.1253,0;-1.3066,1.212,0;10.6014,-15.5955,0;

Duplicates ChEBI4851

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.sdf

Formula	C₄₀H₅₄O₂
MW	566.87
InChIKey	DHHWDJUUTBWANN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.67
logP	10.3234
PSA	40.46
MR	186.282
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.89068
PM7_Total_Energy_ev	-6230.28811
PM7_Electronic_Energy_ev	-59988.05215
PM7_Dipole_Debye	4.35508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	680.54
PM7_COSMO_Volue_cubic_ang	794.32
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	3.061626204169662
OPENEYE_Name	(1~{S},4~{E})-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-18-[(4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-ol
SMILES	C1=C(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(CC2(C)C)O)C)C)C)C)C)C(CC1O)(C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC=C/1C(=C[C@H](CC1(C)C)O)C)C)/C=C/C=C/C(=C/C=C/C(=C/C=C1/C(=C[C@H](CC1(C)C)O)C)/C)/C
InChI	1/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3
InChI_3D	1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,11,12,13,14,15,16,19,20,17,18,9,10,7,8,1,2,25,26,23,24,21,22,3,4,27,28,5,6,29,30,41,42/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)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;w5;w6;s7;s8;;s11;;;w11;w12;w13;w14;s13;s14;w9s17;w10s18;s15w19;s16w20;;;s1s25;s2s26;s5s25;s6s26;s3;s4;s21;s22;s23;s24;s29;s29;s30;s30;s27;s28;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s28;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;s42;/rC:;9.2948,-14.3835,0;.8675,-.4975,0;8.4273,-13.886,0;1.735,0,0;7.5598,-14.3835,0;2.6003,-.5013,0;6.0455,-13.5063,0;2.5988,-1.5013,0;6.047,-12.5063,0;4.3236,-6.5038,0;4.3222,-7.5038,0;4.328,-3.5038,0;4.3178,-10.5038,0;5.1904,-6.005,0;3.4554,-8.0025,0;3.4627,-3.0025,0;5.1831,-11.005,0;4.3265,-4.5038,0;4.3193,-9.5038,0;3.4641,-2.0025,0;5.1817,-12.005,0;5.1918,-5.005,0;3.454,-9.0025,0;.8675,1.5129,0;8.4273,-15.8964,0;0,1.0052,0;9.2948,-15.3887,0;1.735,1.0052,0;7.5598,-15.3887,0;.8675,-2.2475,0;8.4273,-12.886,0;4.3309,-1.5038,0;4.3149,-12.5038,0;6.0586,-4.5063,0;2.5872,-9.5012,0;2.34,2.6473,0;2.7195,.8296,0;6.9548,-17.0308,0;6.5753,-15.2131,0;-.9845,.8296,0;10.2793,-15.2131,0;-.4326,-.2506,0;9.7275,-14.1328,0;3.0337,-.2519,0;5.6122,-13.7556,0;2.1655,-1.7506,0;6.4804,-12.2569,0;3.891,-6.2531,0;4.7548,-7.7544,0;4.7614,-3.2544,0;3.8845,-10.7531,0;5.623,-6.2556,0;3.0228,-7.7519,0;3.0293,-3.2519,0;5.6165,-10.7556,0;3.8932,-4.7531,0;4.7527,-9.2544,0;.5454,1.8953,0;1.1896,1.8953,0;8.7495,-16.2788,0;8.1052,-16.2788,0;-.1729,1.4744,0;9.4677,-15.8578,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;7.9273,-12.886,0;8.9273,-12.886,0;8.4273,-12.386,0;4.5803,-1.9371,0;4.0815,-1.0704,0;4.7643,-1.2544,0;4.0656,-12.0704,0;4.5643,-12.9371,0;3.8816,-12.7531,0;6.308,-4.9397,0;5.8092,-4.0729,0;6.492,-4.2569,0;2.3379,-9.0679,0;2.8366,-9.9346,0;2.1539,-9.7506,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;7.424,-17.2036,0;6.4856,-16.8579,0;6.782,-17.4999,0;6.4876,-15.7053,0;6.6631,-14.7209,0;6.0831,-15.1253,0;-1.3066,1.212,0;10.6014,-15.5955,0;
Duplicates	ChEBI4851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4851.sdf