CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182022 (97325)

Formula C₃₃H₄₄O₄

MW 504.71

InChIKey AGBYBGPUAJZWDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.7

logP 8.1564

PSA 58.92

MR 153.733

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.979

PM7_Total_Energy_ev -5828.01343

PM7_Electronic_Energy_ev -64300.55847

PM7_Dipole_Debye 2.39879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 503.03

PM7_COSMO_Volue_cubic_ang 678.68

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.368503252630388

OPENEYE_Name 2-[(1~{R},4~{a}~{R},7~{R},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-1,4~{a}-dimethyl-decalin-1-yl]oxy-5-allyl-3-(4-allylphenoxy)phenol

SMILES c1cc(ccc1CC=C)Oc2cc(cc(c2OC3(CCCC4(C3CC(CC4)C(C)(C)O)C)C)O)CC=C

Canonical_SMILES C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C

InChI 1/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3

InChI_3D 1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1

AuxInfo 1/0/N:13,14,29,30,27,28,15,16,17,31,32,1,2,3,4,18,19,21,20,5,6,22,7,8,24,9,10,11,23,12,33,25,26,34,35,36,37/E:(3,4)(12,13)(14,15)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;d13;d14;;;s17;s18;s17;;s22;s18s22;s19s20s23;s21s23;s25;s26;;;s7s15;s8s16;s24s29s30;s10;s33;s9s11;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s34;s35;/rC:-3.2907,5.3528,0;-3.6003,3.6456,0;-2.3017,5.1734,0;-2.6113,3.4662,0;1.7011,6.2153,0;.0695,5.625,0;-3.935,4.588,0;.716,6.388,0;-1.9569,4.2292,0;2.043,5.2701,0;.4115,4.6798,0;1.4,4.4975,0;-6.5495,4.182,0;.6799,9.0335,0;-5.9029,4.9449,0;.0356,8.2687,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;.8716,.5009,0;.2236,2.2783,0;5.0118,2.3102,0;4.4142,3.592,0;-4.919,4.7664,0;.3758,7.3284,0;4.0722,2.6523,0;3.028,5.0974,0;3.1325,2.9944,0;-.235,3.9169,0;1.9954,2.8519,0;-3.4601,5.8232,0;-3.9241,3.2646,0;-1.9795,5.5558,0;-2.4439,2.995,0;2.0226,6.5982,0;-.4226,5.7135,0;-7.0414,4.2712,0;-6.3807,3.7113,0;.5098,9.5037,0;1.1721,8.9457,0;-6.0717,5.4155,0;-.4566,8.3565,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.1588,1.9562,0;.606,2.6004,0;-.0985,2.6607,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;-4.8298,5.2584,0;-5.0082,4.2744,0;-.0943,7.1582,0;.846,7.4985,0;3.349,5.4808,0;3.0457,3.4868,0;

Duplicates ChEBI182022

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.sdf

Formula	C₃₃H₄₄O₄
MW	504.71
InChIKey	AGBYBGPUAJZWDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.7
logP	8.1564
PSA	58.92
MR	153.733
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.979
PM7_Total_Energy_ev	-5828.01343
PM7_Electronic_Energy_ev	-64300.55847
PM7_Dipole_Debye	2.39879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	503.03
PM7_COSMO_Volue_cubic_ang	678.68
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.368503252630388
OPENEYE_Name	2-[(1~{R},4~{a}~{R},7~{R},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-1,4~{a}-dimethyl-decalin-1-yl]oxy-5-allyl-3-(4-allylphenoxy)phenol
SMILES	c1cc(ccc1CC=C)Oc2cc(cc(c2OC3(CCCC4(C3CC(CC4)C(C)(C)O)C)C)O)CC=C
Canonical_SMILES	C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
InChI	1/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3
InChI_3D	1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1
AuxInfo	1/0/N:13,14,29,30,27,28,15,16,17,31,32,1,2,3,4,18,19,21,20,5,6,22,7,8,24,9,10,11,23,12,33,25,26,34,35,36,37/E:(3,4)(12,13)(14,15)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;d13;d14;;;s17;s18;s17;;s22;s18s22;s19s20s23;s21s23;s25;s26;;;s7s15;s8s16;s24s29s30;s10;s33;s9s11;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s34;s35;/rC:-3.2907,5.3528,0;-3.6003,3.6456,0;-2.3017,5.1734,0;-2.6113,3.4662,0;1.7011,6.2153,0;.0695,5.625,0;-3.935,4.588,0;.716,6.388,0;-1.9569,4.2292,0;2.043,5.2701,0;.4115,4.6798,0;1.4,4.4975,0;-6.5495,4.182,0;.6799,9.0335,0;-5.9029,4.9449,0;.0356,8.2687,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;.8716,.5009,0;.2236,2.2783,0;5.0118,2.3102,0;4.4142,3.592,0;-4.919,4.7664,0;.3758,7.3284,0;4.0722,2.6523,0;3.028,5.0974,0;3.1325,2.9944,0;-.235,3.9169,0;1.9954,2.8519,0;-3.4601,5.8232,0;-3.9241,3.2646,0;-1.9795,5.5558,0;-2.4439,2.995,0;2.0226,6.5982,0;-.4226,5.7135,0;-7.0414,4.2712,0;-6.3807,3.7113,0;.5098,9.5037,0;1.1721,8.9457,0;-6.0717,5.4155,0;-.4566,8.3565,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;2.1697,.7573,0;3.966,.9214,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.1588,1.9562,0;.606,2.6004,0;-.0985,2.6607,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;-4.8298,5.2584,0;-5.0082,4.2744,0;-.0943,7.1582,0;.846,7.4985,0;3.349,5.4808,0;3.0457,3.4868,0;
Duplicates	ChEBI182022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182022.sdf