CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2440_s0 (602)

Formula C₃₂H₄₂O₈

MW 554.68

InChIKey KLFWXYAHGSXKAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 6.8238

PSA 144.52

MR 159.559

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.721

PM7_Total_Energy_ev -6860.53319

PM7_Electronic_Energy_ev -74287.06068

PM7_Dipole_Debye 10.43618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 554.77

PM7_COSMO_Volue_cubic_ang 688.87

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.0979397365316554

OPENEYE_Name 1-[3-[(1~{R})-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methyl-butyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

SMILES c1(c(c(c(c(c1O)C(c2c(c(c(c(c2O)CC=C(C)C)OC)C(=O)C)O)CC(C)C)O)CC=C(C)C)O)C(=O)C

Canonical_SMILES COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)[C@@H](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C

InChI 1/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3

InChI_3D 1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,26,19,20,27,13,14,28,29,30,17,18,32,15,16,3,4,31,1,2,5,6,7,11,12,9,10,8,33,34,35,38,39,36,37,40/E:(1,2)(3,4)(5,6)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;;;s1;s2;d13;d14;s15;s16;s17;s17;s18;s18;;;;s3s13;s4s14;;s5s6s30;s25s26s30;d15;d16;s7;s9;s10;s11;s12;s8s27;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;s38;s39;/rC:;4.1206,4.3734,0;-.8675,1.5027,0;4.9881,2.8707,0;.8675,1.5027,0;3.2531,2.8707,0;-.8675,.4975,0;4.9881,3.8759,0;.8675,.4975,0;3.2531,3.8759,0;0,2.0104,0;4.1206,2.363,0;-2.6025,2.4976,0;6.7231,1.8758,0;0,-1,0;4.1206,5.3734,0;-3.467,1.995,0;6.7261,.8758,0;.866,-1.5,0;4.9866,5.8734,0;-4.3345,2.4925,0;-3.4641,.995,0;7.5936,.3783,0;5.8615,.3732,0;.5232,3.6108,0;.8933,4.9757,0;7.3691,4.2543,0;-1.735,2.0001,0;5.8556,2.3732,0;1.8882,3.2407,0;2.3856,2.3732,0;1.3907,4.1082,0;-.866,-1.5,0;3.2546,5.8734,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3878,4.3771,0;0,3.0104,0;4.1206,1.363,0;6.5024,4.7531,0;-2.604,2.9976,0;7.1554,2.1271,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;5.2366,5.4404,0;4.7366,6.3064,0;5.4197,6.1234,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;7.8423,.8121,0;7.3448,-.0554,0;8.0273,.1296,0;6.1128,-.059,0;5.6102,.8055,0;5.4292,.122,0;.772,3.177,0;.2745,4.0445,0;.0895,3.3621,0;1.327,5.2244,0;.4595,4.727,0;.6446,5.4095,0;7.6185,4.6877,0;7.1198,3.821,0;7.8025,4.005,0;-1.4863,2.4339,0;-1.9837,1.5664,0;6.1043,2.807,0;5.6069,1.9395,0;1.4544,2.992,0;2.3219,3.4894,0;2.6343,1.9395,0;1.8245,4.3569,0;-1.7321,-.5038,0;2.1662,.2456,0;2.3885,4.8771,0;-.433,3.2604,0;4.5536,1.113,0;

Duplicates ChEBI2440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.sdf

Formula	C₃₂H₄₂O₈
MW	554.68
InChIKey	KLFWXYAHGSXKAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	6.8238
PSA	144.52
MR	159.559
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.721
PM7_Total_Energy_ev	-6860.53319
PM7_Electronic_Energy_ev	-74287.06068
PM7_Dipole_Debye	10.43618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	554.77
PM7_COSMO_Volue_cubic_ang	688.87
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.0979397365316554
OPENEYE_Name	1-[3-[(1~{R})-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methyl-butyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
SMILES	c1(c(c(c(c(c1O)C(c2c(c(c(c(c2O)CC=C(C)C)OC)C(=O)C)O)CC(C)C)O)CC=C(C)C)O)C(=O)C
Canonical_SMILES	COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)[C@@H](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C
InChI	1/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
InChI_3D	1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,26,19,20,27,13,14,28,29,30,17,18,32,15,16,3,4,31,1,2,5,6,7,11,12,9,10,8,33,34,35,38,39,36,37,40/E:(1,2)(3,4)(5,6)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;;;s1;s2;d13;d14;s15;s16;s17;s17;s18;s18;;;;s3s13;s4s14;;s5s6s30;s25s26s30;d15;d16;s7;s9;s10;s11;s12;s8s27;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;s38;s39;/rC:;4.1206,4.3734,0;-.8675,1.5027,0;4.9881,2.8707,0;.8675,1.5027,0;3.2531,2.8707,0;-.8675,.4975,0;4.9881,3.8759,0;.8675,.4975,0;3.2531,3.8759,0;0,2.0104,0;4.1206,2.363,0;-2.6025,2.4976,0;6.7231,1.8758,0;0,-1,0;4.1206,5.3734,0;-3.467,1.995,0;6.7261,.8758,0;.866,-1.5,0;4.9866,5.8734,0;-4.3345,2.4925,0;-3.4641,.995,0;7.5936,.3783,0;5.8615,.3732,0;.5232,3.6108,0;.8933,4.9757,0;7.3691,4.2543,0;-1.735,2.0001,0;5.8556,2.3732,0;1.8882,3.2407,0;2.3856,2.3732,0;1.3907,4.1082,0;-.866,-1.5,0;3.2546,5.8734,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3878,4.3771,0;0,3.0104,0;4.1206,1.363,0;6.5024,4.7531,0;-2.604,2.9976,0;7.1554,2.1271,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;5.2366,5.4404,0;4.7366,6.3064,0;5.4197,6.1234,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;7.8423,.8121,0;7.3448,-.0554,0;8.0273,.1296,0;6.1128,-.059,0;5.6102,.8055,0;5.4292,.122,0;.772,3.177,0;.2745,4.0445,0;.0895,3.3621,0;1.327,5.2244,0;.4595,4.727,0;.6446,5.4095,0;7.6185,4.6877,0;7.1198,3.821,0;7.8025,4.005,0;-1.4863,2.4339,0;-1.9837,1.5664,0;6.1043,2.807,0;5.6069,1.9395,0;1.4544,2.992,0;2.3219,3.4894,0;2.6343,1.9395,0;1.8245,4.3569,0;-1.7321,-.5038,0;2.1662,.2456,0;2.3885,4.8771,0;-.433,3.2604,0;4.5536,1.113,0;
Duplicates	ChEBI2440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2440_s0.sdf