CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182039_s0 (97335)

Formula C₂₁H₂₂O₅

MW 354.4

InChIKey HKCWOSWEMAUQEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.5514

PSA 86.99

MR 99.4373

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.07975

PM7_Total_Energy_ev -4353.2357

PM7_Electronic_Energy_ev -35998.544

PM7_Dipole_Debye 2.58325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 345.23

PM7_COSMO_Volue_cubic_ang 423.82

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.232027120195241

OPENEYE_Name (10~{R})-1,8,10-trihydroxy-3-methoxy-6-methyl-10-(3-methylbut-2-enyl)anthracen-9-one

SMILES c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3O)OC)C2(CC=C(C)C)O

Canonical_SMILES COc1cc(O)c2c(c1)[C@@](O)(CC=C(C)C)c1c(C2=O)c(O)cc(c1)C

InChI 1/C21H22O5/c1-11(2)5-6-21(25)14-7-12(3)8-16(22)18(14)20(24)19-15(21)9-13(26-4)10-17(19)23/h5,7-10,22-23,25H,6H2,1-4H3

InChI_3D 1S/C21H22O5/c1-11(2)5-6-21(25)14-7-12(3)8-16(22)18(14)20(24)19-15(21)9-13(26-4)10-17(19)23/h5,7-10,22-23,25H,6H2,1-4H3/t21-/m1/s1

AuxInfo 1/0/N:18,19,17,20,14,21,1,3,2,4,15,9,10,7,8,11,12,5,6,13,16,23,24,22,25,26/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5s6;;d14;s7s8;s9;s15;s15;;s14s16;d13;s11;s12;s16;s10s20;s1;s2;s3;s4;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;/rC:.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;1.3098,3.0395,0;1.6482,3.9805,0;2.6012,1.5123,0;-.8675,1.5031,0;2.6324,4.1579,0;1.0025,4.7441,0;6.0824,2.5078,0;1.9555,2.2759,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;3.724,2.8546,0;6.0817,1.5078,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;.8177,2.9508,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;2.7211,3.6658,0;2.5437,4.6499,0;3.1244,4.2466,0;1.3843,5.0669,0;.6797,5.1258,0;.6207,4.4212,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;2.3373,2.5987,0;1.5737,1.953,0;1.3005,-1.7479,0;4.7739,-1.7517,0;3.5523,3.3242,0;

Duplicates ChEBI182039_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.sdf

Formula	C₂₁H₂₂O₅
MW	354.4
InChIKey	HKCWOSWEMAUQEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.5514
PSA	86.99
MR	99.4373
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.07975
PM7_Total_Energy_ev	-4353.2357
PM7_Electronic_Energy_ev	-35998.544
PM7_Dipole_Debye	2.58325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	345.23
PM7_COSMO_Volue_cubic_ang	423.82
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.232027120195241
OPENEYE_Name	(10~{R})-1,8,10-trihydroxy-3-methoxy-6-methyl-10-(3-methylbut-2-enyl)anthracen-9-one
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3O)OC)C2(CC=C(C)C)O
Canonical_SMILES	COc1cc(O)c2c(c1)[C@@](O)(CC=C(C)C)c1c(C2=O)c(O)cc(c1)C
InChI	1/C21H22O5/c1-11(2)5-6-21(25)14-7-12(3)8-16(22)18(14)20(24)19-15(21)9-13(26-4)10-17(19)23/h5,7-10,22-23,25H,6H2,1-4H3
InChI_3D	1S/C21H22O5/c1-11(2)5-6-21(25)14-7-12(3)8-16(22)18(14)20(24)19-15(21)9-13(26-4)10-17(19)23/h5,7-10,22-23,25H,6H2,1-4H3/t21-/m1/s1
AuxInfo	1/0/N:18,19,17,20,14,21,1,3,2,4,15,9,10,7,8,11,12,5,6,13,16,23,24,22,25,26/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5s6;;d14;s7s8;s9;s15;s15;;s14s16;d13;s11;s12;s16;s10s20;s1;s2;s3;s4;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;/rC:.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;1.3098,3.0395,0;1.6482,3.9805,0;2.6012,1.5123,0;-.8675,1.5031,0;2.6324,4.1579,0;1.0025,4.7441,0;6.0824,2.5078,0;1.9555,2.2759,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;3.724,2.8546,0;6.0817,1.5078,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;.8177,2.9508,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;2.7211,3.6658,0;2.5437,4.6499,0;3.1244,4.2466,0;1.3843,5.0669,0;.6797,5.1258,0;.6207,4.4212,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;2.3373,2.5987,0;1.5737,1.953,0;1.3005,-1.7479,0;4.7739,-1.7517,0;3.5523,3.3242,0;
Duplicates	ChEBI182039_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182039_s0.sdf