CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4915 (2054)

Formula C₃₃H₄₄O₄

MW 504.71

InChIKey JKKWXFYURXPBFN-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 -141.52591

PM7_Total_Energy_ev -5828.05358

PM7_Electronic_Energy_ev -61709.08305

PM7_Dipole_Debye 1.8882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 532.98

PM7_COSMO_Volue_cubic_ang 694.13

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.2473356465417536

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-4-allyl-6-(4-allylphenoxy)phenol

SMILES c1cc(ccc1CC=C)Oc2cc(cc(c2O)OC3(CCCC4(C3CC(CC4)C(C)(C)O)C)C)CC=C

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

InChI 1/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)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)36-27-20-24(11-8-2)21-28(30(27)34)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;s12;s33;s9s10;s11s26;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:.3971,9.7368,0;2.0251,10.3367,0;.7447,8.7936,0;2.3727,9.3935,0;.7094,6.38,0;.4099,4.6711,0;1.0391,10.5035,0;.0696,5.6114,0;1.7342,8.6171,0;1.6995,6.2065,0;1.4,4.4975,0;2.0498,5.2643,0;-.6379,12.5499,0;-2.2433,6.896,0;.3476,12.3802,0;-1.9003,5.9567,0;;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;-.2596,2.8519,0;5.0118,2.3102,0;4.4142,3.592,0;.6934,11.4419,0;-.9154,5.7841,0;4.0722,2.6523,0;3.0348,5.0917,0;3.1325,2.9944,0;2.3393,6.9751,0;1.9954,2.8519,0;-.0955,9.8224,0;2.3444,10.7214,0;.4237,8.4102,0;2.8657,9.31,0;.5373,6.8494,0;.0883,4.2882,0;-.8108,13.0191,0;-.9578,12.1656,0;-2.7358,6.9824,0;-1.9223,7.2794,0;.6675,12.7645,0;-2.2213,5.5734,0;-.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;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;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;1.1625,11.6147,0;.2242,11.269,0;-1.0017,5.2916,0;-.829,6.2766,0;3.3558,5.4751,0;3.0457,3.4868,0;

Duplicates ChEBI4915

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.sdf

Formula	C₃₃H₄₄O₄
MW	504.71
InChIKey	JKKWXFYURXPBFN-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	-141.52591
PM7_Total_Energy_ev	-5828.05358
PM7_Electronic_Energy_ev	-61709.08305
PM7_Dipole_Debye	1.8882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	532.98
PM7_COSMO_Volue_cubic_ang	694.13
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.2473356465417536
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-4-allyl-6-(4-allylphenoxy)phenol
SMILES	c1cc(ccc1CC=C)Oc2cc(cc(c2O)OC3(CCCC4(C3CC(CC4)C(C)(C)O)C)C)CC=C
Canonical_SMILES	C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O
InChI	1/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)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)36-27-20-24(11-8-2)21-28(30(27)34)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;s12;s33;s9s10;s11s26;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:.3971,9.7368,0;2.0251,10.3367,0;.7447,8.7936,0;2.3727,9.3935,0;.7094,6.38,0;.4099,4.6711,0;1.0391,10.5035,0;.0696,5.6114,0;1.7342,8.6171,0;1.6995,6.2065,0;1.4,4.4975,0;2.0498,5.2643,0;-.6379,12.5499,0;-2.2433,6.896,0;.3476,12.3802,0;-1.9003,5.9567,0;;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;-.2596,2.8519,0;5.0118,2.3102,0;4.4142,3.592,0;.6934,11.4419,0;-.9154,5.7841,0;4.0722,2.6523,0;3.0348,5.0917,0;3.1325,2.9944,0;2.3393,6.9751,0;1.9954,2.8519,0;-.0955,9.8224,0;2.3444,10.7214,0;.4237,8.4102,0;2.8657,9.31,0;.5373,6.8494,0;.0883,4.2882,0;-.8108,13.0191,0;-.9578,12.1656,0;-2.7358,6.9824,0;-1.9223,7.2794,0;.6675,12.7645,0;-2.2213,5.5734,0;-.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;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;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;1.1625,11.6147,0;.2242,11.269,0;-1.0017,5.2916,0;-.829,6.2766,0;3.3558,5.4751,0;3.0457,3.4868,0;
Duplicates	ChEBI4915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4915.sdf