CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184709 (99407)

Formula C₃₁H₃₈O₆

MW 506.64

InChIKey YSSBXXIEFDCVDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.19

logP 7.0446

PSA 96.22

MR 149.223

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.34679

PM7_Total_Energy_ev -6092.46846

PM7_Electronic_Energy_ev -61117.79266

PM7_Dipole_Debye 1.71428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 508.28

PM7_COSMO_Volue_cubic_ang 643.15

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.6237539057805552

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chroman-4-one

SMILES c1c(cc(c(c1CC=C(C)C)OC)O)C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O2

Canonical_SMILES COc1c(O)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)CC=C(C)C)O

InChI 1/C31H38O6/c1-17(2)8-11-20-14-21(15-25(33)30(20)36-7)26-16-24(32)27-29(35)22(12-9-18(3)4)28(34)23(31(27)37-26)13-10-19(5)6/h8-10,14-15,26,33-35H,11-13,16H2,1-7H3

InChI_3D 1S/C31H38O6/c1-17(2)8-11-20-14-21(15-25(33)30(20)36-7)26-16-24(32)27-29(35)22(12-9-18(3)4)28(34)23(31(27)37-26)13-10-19(5)6/h8-10,14-15,26,33-35H,11-13,16H2,1-7H3/t26-/m0/s1

AuxInfo 1/0/N:22,23,26,27,24,25,28,14,16,15,29,31,30,1,2,20,17,19,18,5,4,7,6,13,9,21,3,12,10,11,8,32,34,36,35,37,33/E:(1,2)(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d3s6;d2;s3d7;d5s9;d6s7;s3;;;;d14;d15;d16;s13;s4s20;s17;s17;s18;s18;s19;s19;;s5s14;s6s15;s7s16;d13;s8s21;s9;s10;s12;s11s28;s1;s2;s14;s15;s16;s20;s20;s21;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;s34;s35;s36;/rC:4.8077,2.1103,0;3.179,2.7081,0;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;;1.7374,1.0057,0;3.5253,3.6518,0;.868,-.4978,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;6.7111,4.3339,0;.8673,3.5138,0;-1.7306,-1.0025,0;7.4807,4.9724,0;.0011,4.0135,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;8.4185,4.6251,0;7.3126,5.9582,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.2184,5.536,0;6.8792,3.3482,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;.8675,-1.4978,0;-.8675,1.5031,0;4.8591,4.7683,0;5.1275,1.726,0;2.6865,2.6219,0;6.2422,4.5076,0;1.3002,3.764,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.2448,4.1562,0;8.5921,5.094,0;8.8873,4.4514,0;7.8055,6.0422,0;6.8197,5.8741,0;7.2286,6.451,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;7.372,3.4322,0;6.9632,2.8553,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.3899,4.3307,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI184709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.sdf

Formula	C₃₁H₃₈O₆
MW	506.64
InChIKey	YSSBXXIEFDCVDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.19
logP	7.0446
PSA	96.22
MR	149.223
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.34679
PM7_Total_Energy_ev	-6092.46846
PM7_Electronic_Energy_ev	-61117.79266
PM7_Dipole_Debye	1.71428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	508.28
PM7_COSMO_Volue_cubic_ang	643.15
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.6237539057805552
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chroman-4-one
SMILES	c1c(cc(c(c1CC=C(C)C)OC)O)C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O2
Canonical_SMILES	COc1c(O)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)CC=C(C)C)O
InChI	1/C31H38O6/c1-17(2)8-11-20-14-21(15-25(33)30(20)36-7)26-16-24(32)27-29(35)22(12-9-18(3)4)28(34)23(31(27)37-26)13-10-19(5)6/h8-10,14-15,26,33-35H,11-13,16H2,1-7H3
InChI_3D	1S/C31H38O6/c1-17(2)8-11-20-14-21(15-25(33)30(20)36-7)26-16-24(32)27-29(35)22(12-9-18(3)4)28(34)23(31(27)37-26)13-10-19(5)6/h8-10,14-15,26,33-35H,11-13,16H2,1-7H3/t26-/m0/s1
AuxInfo	1/0/N:22,23,26,27,24,25,28,14,16,15,29,31,30,1,2,20,17,19,18,5,4,7,6,13,9,21,3,12,10,11,8,32,34,36,35,37,33/E:(1,2)(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d3s6;d2;s3d7;d5s9;d6s7;s3;;;;d14;d15;d16;s13;s4s20;s17;s17;s18;s18;s19;s19;;s5s14;s6s15;s7s16;d13;s8s21;s9;s10;s12;s11s28;s1;s2;s14;s15;s16;s20;s20;s21;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;s34;s35;s36;/rC:4.8077,2.1103,0;3.179,2.7081,0;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;;1.7374,1.0057,0;3.5253,3.6518,0;.868,-.4978,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;6.7111,4.3339,0;.8673,3.5138,0;-1.7306,-1.0025,0;7.4807,4.9724,0;.0011,4.0135,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;8.4185,4.6251,0;7.3126,5.9582,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.2184,5.536,0;6.8792,3.3482,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;.8675,-1.4978,0;-.8675,1.5031,0;4.8591,4.7683,0;5.1275,1.726,0;2.6865,2.6219,0;6.2422,4.5076,0;1.3002,3.764,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.2448,4.1562,0;8.5921,5.094,0;8.8873,4.4514,0;7.8055,6.0422,0;6.8197,5.8741,0;7.2286,6.451,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;7.372,3.4322,0;6.9632,2.8553,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.3899,4.3307,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI184709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184709.sdf