CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181813 (97219)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey USOIUYXBYYVLLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.66

logP 9.2058

PSA 49.69

MR 184.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.98489

PM7_Total_Energy_ev -6525.95222

PM7_Electronic_Energy_ev -64317.16861

PM7_Dipole_Debye 4.37368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 684.96

PM7_COSMO_Volue_cubic_ang 810.09

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.455474480214621

OPENEYE_Name (2~{S},6~{S},7~{a}~{R})-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E})-16-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13-heptaen-15-ynyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C1C=C2C(CC(CC2(O1)C)O)(C)C)C)C)C)C)C3=C(CC(CC3(C)C)O)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C([C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3

InChI_3D 1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,38,39,40,7,8,9,10,14,15,11,13,12,16,2,1,21,3,22,23,24,18,19,17,20,6,26,27,4,25,5,28,29,30,42,43,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;d4;;w7;;;w9;w10;s9;s7;s8;s10;s2w13;s11w14;s12w15;w16;s6;;;;s3s20;s21s22;s23s24;s4s22;s5s23;s5s24;s6;s17;s18;s19;s20;s28;s28;s29;s29;s30;s25s30;s26;s27;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;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;s42;s43;/rC:13.7113,8.7255,0;12.9682,8.0564,0;2.6938,-.3125,0;14.4544,9.3947,0;1.736,-.0012,0;15.4059,9.0872,0;10.6198,2.4452,0;9.6687,2.7541,0;11.69,5.7398,0;6.2804,2.0336,0;11.898,4.7617,0;7.2315,1.7247,0;12.4331,6.409,0;11.3629,3.1144,0;8.9256,2.0849,0;5.5373,1.3644,0;12.2251,7.3872,0;11.1549,4.0925,0;7.9746,2.3939,0;4.5862,1.6734,0;16.152,9.7531,0;14.9906,11.0542,0;;.868,1.5138,0;3.2858,.5023,0;15.9443,10.7367,0;0,1.0058,0;14.2467,10.3783,0;.868,-.4978,0;1.736,1.0058,0;15.6125,8.1087,0;11.274,7.6961,0;10.2038,4.4015,0;7.7666,3.372,0;4.3782,2.6515,0;12.6245,9.7217,0;13.3156,11.86,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;2.6938,1.3169,0;16.197,12.4683,0;-1.7228,.6985,0;2.8483,-.788,0;10.7238,1.9561,0;9.5647,3.2432,0;11.2145,5.8943,0;6.1764,2.5227,0;12.3735,4.6072,0;7.3355,1.2356,0;12.9086,6.2546,0;11.8384,2.9599,0;9.0296,1.5959,0;5.6413,.8754,0;16.616,9.9394,0;16.4155,9.3282,0;14.5964,11.3618,0;15.2268,11.4949,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;16.4441,10.7524,0;-.1729,1.475,0;16.1017,8.212,0;15.1233,8.0055,0;15.7158,7.6195,0;11.4285,8.1716,0;11.1196,7.2206,0;10.7985,7.8506,0;10.3583,4.877,0;10.0494,3.9259,0;9.7283,4.5559,0;7.2775,3.268,0;8.2556,3.476,0;7.6626,3.8611,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;12.8121,9.2582,0;12.437,10.1852,0;12.1611,9.5341,0;12.8922,11.5939,0;13.7389,12.126,0;13.0495,12.2833,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;16.6616,12.6532,0;-2.045,1.0809,0;

Duplicates ChEBI181813

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	USOIUYXBYYVLLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.66
logP	9.2058
PSA	49.69
MR	184.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.98489
PM7_Total_Energy_ev	-6525.95222
PM7_Electronic_Energy_ev	-64317.16861
PM7_Dipole_Debye	4.37368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	684.96
PM7_COSMO_Volue_cubic_ang	810.09
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.455474480214621
OPENEYE_Name	(2~{S},6~{S},7~{a}~{R})-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E})-16-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13-heptaen-15-ynyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C1C=C2C(CC(CC2(O1)C)O)(C)C)C)C)C)C)C3=C(CC(CC3(C)C)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C([C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3
InChI_3D	1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,38,39,40,7,8,9,10,14,15,11,13,12,16,2,1,21,3,22,23,24,18,19,17,20,6,26,27,4,25,5,28,29,30,42,43,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;d4;;w7;;;w9;w10;s9;s7;s8;s10;s2w13;s11w14;s12w15;w16;s6;;;;s3s20;s21s22;s23s24;s4s22;s5s23;s5s24;s6;s17;s18;s19;s20;s28;s28;s29;s29;s30;s25s30;s26;s27;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;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;s42;s43;/rC:13.7113,8.7255,0;12.9682,8.0564,0;2.6938,-.3125,0;14.4544,9.3947,0;1.736,-.0012,0;15.4059,9.0872,0;10.6198,2.4452,0;9.6687,2.7541,0;11.69,5.7398,0;6.2804,2.0336,0;11.898,4.7617,0;7.2315,1.7247,0;12.4331,6.409,0;11.3629,3.1144,0;8.9256,2.0849,0;5.5373,1.3644,0;12.2251,7.3872,0;11.1549,4.0925,0;7.9746,2.3939,0;4.5862,1.6734,0;16.152,9.7531,0;14.9906,11.0542,0;;.868,1.5138,0;3.2858,.5023,0;15.9443,10.7367,0;0,1.0058,0;14.2467,10.3783,0;.868,-.4978,0;1.736,1.0058,0;15.6125,8.1087,0;11.274,7.6961,0;10.2038,4.4015,0;7.7666,3.372,0;4.3782,2.6515,0;12.6245,9.7217,0;13.3156,11.86,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;2.6938,1.3169,0;16.197,12.4683,0;-1.7228,.6985,0;2.8483,-.788,0;10.7238,1.9561,0;9.5647,3.2432,0;11.2145,5.8943,0;6.1764,2.5227,0;12.3735,4.6072,0;7.3355,1.2356,0;12.9086,6.2546,0;11.8384,2.9599,0;9.0296,1.5959,0;5.6413,.8754,0;16.616,9.9394,0;16.4155,9.3282,0;14.5964,11.3618,0;15.2268,11.4949,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;16.4441,10.7524,0;-.1729,1.475,0;16.1017,8.212,0;15.1233,8.0055,0;15.7158,7.6195,0;11.4285,8.1716,0;11.1196,7.2206,0;10.7985,7.8506,0;10.3583,4.877,0;10.0494,3.9259,0;9.7283,4.5559,0;7.2775,3.268,0;8.2556,3.476,0;7.6626,3.8611,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;12.8121,9.2582,0;12.437,10.1852,0;12.1611,9.5341,0;12.8922,11.5939,0;13.7389,12.126,0;13.0495,12.2833,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;16.6616,12.6532,0;-2.045,1.0809,0;
Duplicates	ChEBI181813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181813.sdf