CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27448 (7609)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey DYUUPIKEWLHQGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 101

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 5

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 9.32

logP 9.6145

PSA 52.99

MR 186.277

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.03875

PM7_Total_Energy_ev -6552.57339

PM7_Electronic_Energy_ev -63836.38273

PM7_Dipole_Debye 1.98472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.904

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 691.69

PM7_COSMO_Volue_cubic_ang 813.3

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 7.904

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 2.66312793724497

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C

InChI 1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3

InChI_3D 1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1

AuxInfo 1/0/N:32,33,34,35,31,36,37,38,39,40,3,4,5,6,9,10,7,8,11,12,13,15,14,16,1,21,22,23,17,18,19,20,2,24,26,25,28,29,30,27,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;s6;;;w13;w14;s7w9;s8w10;w11s13;w12s14;;;;s1s21;s2s15;s22s23;s16;s21s25;s22s27;s23s27;s2;s17;s18;s19;s20;s28;s28;s29;s29;s30;s27s30;s24;s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s25;s26;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:18.2113,6.1421,0;17.2709,5.8019,0;9.6144,1.4924,0;8.6144,1.4953,0;12.6195,3.2156,0;5.6195,3.2362,0;11.6195,3.2186,0;6.6195,3.2333,0;10.117,2.357,0;8.117,2.3628,0;13.122,4.0802,0;5.117,2.3716,0;14.6246,4.9418,0;3.6144,1.51,0;15.6246,4.9389,0;2.6144,1.513,0;11.117,2.354,0;7.117,2.3658,0;14.122,4.0773,0;4.117,2.3746,0;17.6258,7.7754,0;;.8675,-1.5027,0;18.3926,7.1255,0;16.504,6.4518,0;0,-1.0052,0;1.735,0,0;16.6776,7.4419,0;.8675,.5077,0;1.735,-1.0009,0;17.0938,4.8177,0;11.6144,1.4865,0;6.6144,1.5012,0;14.6195,3.2098,0;3.6195,3.2421,0;14.9276,7.447,0;16.3855,9.1674,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;19.2765,8.6359,0;-.5954,-2.6508,0;18.5927,5.8188,0;9.8631,1.0587,0;8.3632,1.0631,0;12.8682,2.7819,0;5.3708,3.6699,0;11.3708,3.6523,0;6.8708,3.6655,0;9.8682,2.7907,0;8.3682,2.7951,0;12.8733,4.5139,0;5.3657,1.9379,0;14.3758,5.3756,0;3.8632,1.0763,0;15.8733,4.5051,0;2.3657,1.9467,0;17.3796,8.2107,0;18.011,8.0942,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;18.8613,6.9513,0;16.0343,6.6233,0;-.4925,-.9189,0;17.5859,4.7292,0;16.6017,4.9063,0;17.0053,4.3256,0;12.0482,1.7353,0;11.1807,1.2378,0;11.8631,1.0528,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;15.0532,3.4585,0;14.1857,2.961,0;14.8682,2.776,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;14.9261,6.947,0;14.929,7.947,0;14.4276,7.4485,0;15.8925,9.0839,0;16.8785,9.2508,0;16.3021,9.6603,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;19.7765,8.633,0;-1.0876,-2.7386,0;

Duplicates ChEBI27448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	DYUUPIKEWLHQGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	101
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	5
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	9.32
logP	9.6145
PSA	52.99
MR	186.277
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.03875
PM7_Total_Energy_ev	-6552.57339
PM7_Electronic_Energy_ev	-63836.38273
PM7_Dipole_Debye	1.98472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.904
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	691.69
PM7_COSMO_Volue_cubic_ang	813.3
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	7.904
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	2.66312793724497
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
InChI	1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3
InChI_3D	1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1
AuxInfo	1/0/N:32,33,34,35,31,36,37,38,39,40,3,4,5,6,9,10,7,8,11,12,13,15,14,16,1,21,22,23,17,18,19,20,2,24,26,25,28,29,30,27,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;s6;;;w13;w14;s7w9;s8w10;w11s13;w12s14;;;;s1s21;s2s15;s22s23;s16;s21s25;s22s27;s23s27;s2;s17;s18;s19;s20;s28;s28;s29;s29;s30;s27s30;s24;s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s25;s26;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:18.2113,6.1421,0;17.2709,5.8019,0;9.6144,1.4924,0;8.6144,1.4953,0;12.6195,3.2156,0;5.6195,3.2362,0;11.6195,3.2186,0;6.6195,3.2333,0;10.117,2.357,0;8.117,2.3628,0;13.122,4.0802,0;5.117,2.3716,0;14.6246,4.9418,0;3.6144,1.51,0;15.6246,4.9389,0;2.6144,1.513,0;11.117,2.354,0;7.117,2.3658,0;14.122,4.0773,0;4.117,2.3746,0;17.6258,7.7754,0;;.8675,-1.5027,0;18.3926,7.1255,0;16.504,6.4518,0;0,-1.0052,0;1.735,0,0;16.6776,7.4419,0;.8675,.5077,0;1.735,-1.0009,0;17.0938,4.8177,0;11.6144,1.4865,0;6.6144,1.5012,0;14.6195,3.2098,0;3.6195,3.2421,0;14.9276,7.447,0;16.3855,9.1674,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;19.2765,8.6359,0;-.5954,-2.6508,0;18.5927,5.8188,0;9.8631,1.0587,0;8.3632,1.0631,0;12.8682,2.7819,0;5.3708,3.6699,0;11.3708,3.6523,0;6.8708,3.6655,0;9.8682,2.7907,0;8.3682,2.7951,0;12.8733,4.5139,0;5.3657,1.9379,0;14.3758,5.3756,0;3.8632,1.0763,0;15.8733,4.5051,0;2.3657,1.9467,0;17.3796,8.2107,0;18.011,8.0942,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;18.8613,6.9513,0;16.0343,6.6233,0;-.4925,-.9189,0;17.5859,4.7292,0;16.6017,4.9063,0;17.0053,4.3256,0;12.0482,1.7353,0;11.1807,1.2378,0;11.8631,1.0528,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;15.0532,3.4585,0;14.1857,2.961,0;14.8682,2.776,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;14.9261,6.947,0;14.929,7.947,0;14.4276,7.4485,0;15.8925,9.0839,0;16.8785,9.2508,0;16.3021,9.6603,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;19.7765,8.633,0;-1.0876,-2.7386,0;
Duplicates	ChEBI27448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27448.sdf