CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183149 (98004)

Formula C₃₀H₃₂O₆

MW 488.58

InChIKey OPEYJCQUCFYYHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.9974

PSA 89.9

MR 136.81

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.21295

PM7_Total_Energy_ev -5889.09142

PM7_Electronic_Energy_ev -59605.74139

PM7_Dipole_Debye 1.79678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 454.21

PM7_COSMO_Volue_cubic_ang 595.46

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.992928732480195

OPENEYE_Name (2~{S},12~{S})-5-hydroxy-12-isopropyl-6,8,8,10,10-pentamethyl-2-phenyl-3,12-dihydro-2~{H}-pyrano[2,3-a]xanthene-4,9,11-trione

SMILES c1ccc(cc1)C2CC(=O)c3c(c4c(c(c3O)C)OC5=C(C4C(C)C)C(=O)C(C(=O)C5(C)C)(C)C)O2

Canonical_SMILES CC([C@H]1c2c3O[C@@H](CC(=O)c3c(c(c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C)O)c1ccccc1)C

InChI 1/C30H32O6/c1-14(2)19-21-24(36-27-22(19)26(33)29(4,5)28(34)30(27,6)7)15(3)23(32)20-17(31)13-18(35-25(20)21)16-11-9-8-10-12-16/h8-12,14,18-19,32H,13H2,1-7H3

InChI_3D 1S/C30H32O6/c1-14(2)19-21-24(36-27-22(19)26(33)29(4,5)28(34)30(27,6)7)15(3)23(32)20-17(31)13-18(35-25(20)21)16-11-9-8-10-12-16/h8-12,14,18-19,32H,13H2,1-7H3/t18-,19-/m0/s1

AuxInfo 1/0/N:28,29,23,26,27,24,25,1,2,3,4,5,18,30,9,7,13,20,19,6,8,14,12,11,10,16,15,17,22,21,31,36,32,33,35,34/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s6;;d14;s14;;s13;s8s14;s7s18;s15s17;s16s17;s9;s21;s21;s22;s22;;;s19s28s29;d13;d16;d17;s11s15;s10s20;s12;s1;s2;s3;s4;s5;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s36;/rC:1.5673,3.3738,0;1.9041,2.4322,0;.5844,3.5586,0;1.2515,1.6677,0;-.0681,2.794,0;-.8877,-1.5106,0;.2621,1.8447,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;;-3.5031,-.9878,0;-.874,.5136,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.777,-4.0096,0;-4.1194,-4.3396,0;-6.3675,-4.342,0;-7.1001,-1.667,0;-6.7206,.1507,0;-3.8585,.9962,0;-5.2671,1.1219,0;-4.6257,.3547,0;.8508,-1.5211,0;-5.2449,.0182,0;-6.9809,-3.0014,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0344,-3.0201,0;1.8919,3.7541,0;2.3959,2.342,0;.4181,4.0301,0;1.42,1.1969,0;-.5595,2.8864,0;.175,.4684,0;.4916,-.0915,0;-3.1802,-.6061,0;-1.1919,.8995,0;-1.277,-4.0126,0;-2.277,-4.0066,0;-1.78,-4.5096,0;-3.7365,-4.0181,0;-4.5023,-4.6612,0;-3.7978,-4.7225,0;-5.984,-4.6628,0;-6.6883,-4.7256,0;-6.7511,-4.0213,0;-7.1879,-1.1748,0;-7.0123,-2.1592,0;-7.5923,-1.7548,0;-7.1898,-.0222,0;-6.2515,.3235,0;-6.8935,.6199,0;-3.5378,.6126,0;-4.1793,1.3798,0;-3.4749,1.3169,0;-4.8836,1.4426,0;-5.6507,.8011,0;-5.5879,1.5054,0;-5.0092,.034,0;.4006,-2.7736,0;

Duplicates ChEBI183149

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.sdf

Formula	C₃₀H₃₂O₆
MW	488.58
InChIKey	OPEYJCQUCFYYHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.9974
PSA	89.9
MR	136.81
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.21295
PM7_Total_Energy_ev	-5889.09142
PM7_Electronic_Energy_ev	-59605.74139
PM7_Dipole_Debye	1.79678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	454.21
PM7_COSMO_Volue_cubic_ang	595.46
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.992928732480195
OPENEYE_Name	(2~{S},12~{S})-5-hydroxy-12-isopropyl-6,8,8,10,10-pentamethyl-2-phenyl-3,12-dihydro-2~{H}-pyrano[2,3-a]xanthene-4,9,11-trione
SMILES	c1ccc(cc1)C2CC(=O)c3c(c4c(c(c3O)C)OC5=C(C4C(C)C)C(=O)C(C(=O)C5(C)C)(C)C)O2
Canonical_SMILES	CC([C@H]1c2c3O[C@@H](CC(=O)c3c(c(c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C)O)c1ccccc1)C
InChI	1/C30H32O6/c1-14(2)19-21-24(36-27-22(19)26(33)29(4,5)28(34)30(27,6)7)15(3)23(32)20-17(31)13-18(35-25(20)21)16-11-9-8-10-12-16/h8-12,14,18-19,32H,13H2,1-7H3
InChI_3D	1S/C30H32O6/c1-14(2)19-21-24(36-27-22(19)26(33)29(4,5)28(34)30(27,6)7)15(3)23(32)20-17(31)13-18(35-25(20)21)16-11-9-8-10-12-16/h8-12,14,18-19,32H,13H2,1-7H3/t18-,19-/m0/s1
AuxInfo	1/0/N:28,29,23,26,27,24,25,1,2,3,4,5,18,30,9,7,13,20,19,6,8,14,12,11,10,16,15,17,22,21,31,36,32,33,35,34/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s6;;d14;s14;;s13;s8s14;s7s18;s15s17;s16s17;s9;s21;s21;s22;s22;;;s19s28s29;d13;d16;d17;s11s15;s10s20;s12;s1;s2;s3;s4;s5;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s36;/rC:1.5673,3.3738,0;1.9041,2.4322,0;.5844,3.5586,0;1.2515,1.6677,0;-.0681,2.794,0;-.8877,-1.5106,0;.2621,1.8447,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;;-3.5031,-.9878,0;-.874,.5136,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.777,-4.0096,0;-4.1194,-4.3396,0;-6.3675,-4.342,0;-7.1001,-1.667,0;-6.7206,.1507,0;-3.8585,.9962,0;-5.2671,1.1219,0;-4.6257,.3547,0;.8508,-1.5211,0;-5.2449,.0182,0;-6.9809,-3.0014,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0344,-3.0201,0;1.8919,3.7541,0;2.3959,2.342,0;.4181,4.0301,0;1.42,1.1969,0;-.5595,2.8864,0;.175,.4684,0;.4916,-.0915,0;-3.1802,-.6061,0;-1.1919,.8995,0;-1.277,-4.0126,0;-2.277,-4.0066,0;-1.78,-4.5096,0;-3.7365,-4.0181,0;-4.5023,-4.6612,0;-3.7978,-4.7225,0;-5.984,-4.6628,0;-6.6883,-4.7256,0;-6.7511,-4.0213,0;-7.1879,-1.1748,0;-7.0123,-2.1592,0;-7.5923,-1.7548,0;-7.1898,-.0222,0;-6.2515,.3235,0;-6.8935,.6199,0;-3.5378,.6126,0;-4.1793,1.3798,0;-3.4749,1.3169,0;-4.8836,1.4426,0;-5.6507,.8011,0;-5.5879,1.5054,0;-5.0092,.034,0;.4006,-2.7736,0;
Duplicates	ChEBI183149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183149.sdf