CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6144_t0 (2708)

Formula C₃₃H₄₂O₄

MW 502.69

InChIKey QRKXZTBPUWMKHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 8.858

PSA 74.6

MR 154.937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.47357

PM7_Total_Energy_ev -5801.06925

PM7_Electronic_Energy_ev -62208.8885

PM7_Dipole_Debye 4.22259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 511.53

PM7_COSMO_Volue_cubic_ang 688.94

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.8403477024967763

OPENEYE_Name (6~{R})-2-benzoyl-6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

SMILES c1ccc(cc1)C(=O)C2=C(C(=C(C(C2=O)(CC=C(C)C)CC=C(C)CCC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES C/C(=CC[C@]1(CC=C(C)C)C(=C(CC=C(C)C)C(=C(C1=O)C(=O)c1ccccc1)O)O)/CCC=C(C)C

InChI 1/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3

InChI_3D 1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3/b25-19+/t33-/m1/s1

AuxInfo 1/0/N:27,28,22,23,24,25,26,1,2,3,32,15,33,4,5,12,29,13,14,30,31,20,17,18,19,6,8,7,16,9,10,11,21,35,36,37,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;;;;;s6s7;d12;d13;w14;d15;s10s11;s17;s17;s18;s18;s19;s20;s20;s8s12;s13s21;s14s21;s15;s19s32;d11;d16;s9;s10;s1;s2;s3;s4;s5;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.6012,3.5105,0;1.7306,3.0079,0;2.6071,4.5156,0;.8631,4.5104,0;4.9787,2.1285,0;3.0132,6.5502,0;-.0382,7.1162,0;-3.076,7.8258,0;0,3.0104,0;4.9757,1.1285,0;2.6675,7.4885,0;-1.0226,6.9406,0;-4.0163,8.166,0;1.7337,5.013,0;5.8403,.6259,0;4.1082,.631,0;3.3072,8.2571,0;1.682,7.6583,0;-1.3628,6.0002,0;-4.1919,9.1505,0;-4.7811,7.5217,0;4.1141,2.631,0;2.3734,5.7816,0;.6061,6.3514,0;-2.3112,8.4701,0;-1.6669,7.7054,0;-.0036,5.0092,0;-.866,3.5104,0;1.7281,1.2579,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4124,2.3772,0;3.5059,6.4653,0;.1319,7.5864,0;-2.9882,7.3336,0;6.0915,1.0582,0;5.589,.1936,0;6.2725,.3746,0;3.8595,1.0648,0;3.6745,.3823,0;4.3569,.1973,0;3.6915,7.9372,0;2.923,8.577,0;3.6271,8.6414,0;1.5971,7.1655,0;1.7669,8.151,0;1.1893,7.7432,0;-1.833,6.1703,0;-.8926,5.8301,0;-1.5329,5.53,0;-3.6997,9.2383,0;-4.6842,9.0627,0;-4.2797,9.6427,0;-5.1033,7.9041,0;-4.459,7.1393,0;-5.1635,7.1996,0;4.3654,3.0633,0;3.8628,2.1987,0;1.9891,6.1015,0;2.7577,5.4617,0;.2237,6.0292,0;.9885,6.6735,0;-1.9288,8.7923,0;-2.6334,8.8525,0;-2.0493,7.3832,0;-1.2845,8.0275,0;2.1607,1.0072,0;4.5556,5.1406,0;

Duplicates ChEBI6144_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.sdf

Formula	C₃₃H₄₂O₄
MW	502.69
InChIKey	QRKXZTBPUWMKHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	8.858
PSA	74.6
MR	154.937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.47357
PM7_Total_Energy_ev	-5801.06925
PM7_Electronic_Energy_ev	-62208.8885
PM7_Dipole_Debye	4.22259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	511.53
PM7_COSMO_Volue_cubic_ang	688.94
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.8403477024967763
OPENEYE_Name	(6~{R})-2-benzoyl-6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILES	c1ccc(cc1)C(=O)C2=C(C(=C(C(C2=O)(CC=C(C)C)CC=C(C)CCC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	C/C(=CC[C@]1(CC=C(C)C)C(=C(CC=C(C)C)C(=C(C1=O)C(=O)c1ccccc1)O)O)/CCC=C(C)C
InChI	1/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3
InChI_3D	1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3/b25-19+/t33-/m1/s1
AuxInfo	1/0/N:27,28,22,23,24,25,26,1,2,3,32,15,33,4,5,12,29,13,14,30,31,20,17,18,19,6,8,7,16,9,10,11,21,35,36,37,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;;;;;s6s7;d12;d13;w14;d15;s10s11;s17;s17;s18;s18;s19;s20;s20;s8s12;s13s21;s14s21;s15;s19s32;d11;d16;s9;s10;s1;s2;s3;s4;s5;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.6012,3.5105,0;1.7306,3.0079,0;2.6071,4.5156,0;.8631,4.5104,0;4.9787,2.1285,0;3.0132,6.5502,0;-.0382,7.1162,0;-3.076,7.8258,0;0,3.0104,0;4.9757,1.1285,0;2.6675,7.4885,0;-1.0226,6.9406,0;-4.0163,8.166,0;1.7337,5.013,0;5.8403,.6259,0;4.1082,.631,0;3.3072,8.2571,0;1.682,7.6583,0;-1.3628,6.0002,0;-4.1919,9.1505,0;-4.7811,7.5217,0;4.1141,2.631,0;2.3734,5.7816,0;.6061,6.3514,0;-2.3112,8.4701,0;-1.6669,7.7054,0;-.0036,5.0092,0;-.866,3.5104,0;1.7281,1.2579,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4124,2.3772,0;3.5059,6.4653,0;.1319,7.5864,0;-2.9882,7.3336,0;6.0915,1.0582,0;5.589,.1936,0;6.2725,.3746,0;3.8595,1.0648,0;3.6745,.3823,0;4.3569,.1973,0;3.6915,7.9372,0;2.923,8.577,0;3.6271,8.6414,0;1.5971,7.1655,0;1.7669,8.151,0;1.1893,7.7432,0;-1.833,6.1703,0;-.8926,5.8301,0;-1.5329,5.53,0;-3.6997,9.2383,0;-4.6842,9.0627,0;-4.2797,9.6427,0;-5.1033,7.9041,0;-4.459,7.1393,0;-5.1635,7.1996,0;4.3654,3.0633,0;3.8628,2.1987,0;1.9891,6.1015,0;2.7577,5.4617,0;.2237,6.0292,0;.9885,6.6735,0;-1.9288,8.7923,0;-2.6334,8.8525,0;-2.0493,7.3832,0;-1.2845,8.0275,0;2.1607,1.0072,0;4.5556,5.1406,0;
Duplicates	ChEBI6144_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t0.sdf