CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6115_s0 (2692)

Formula C₃₂H₃₂O₇

MW 528.6

InChIKey XFQXBYAOHZIDSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.9905

PSA 105.45

MR 151.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.29571

PM7_Total_Energy_ev -6429.74084

PM7_Electronic_Energy_ev -63467.0574

PM7_Dipole_Debye 3.56127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 508.2

PM7_COSMO_Volue_cubic_ang 615.05

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.7850050033579583

OPENEYE_Name (3~{R})-7-[(1~{R},3~{R})-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one

SMILES c1cc(c(c2c1cc3c(c2O)C(=O)CC(C3)(C)O)O)c4c5cc(cc(c5cc6c4CC(OC6C)C)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)c(c1c(c2)[C@@H](C)O[C@@H](C1)C)c1ccc2c(c1O)c(O)c1c(c2)C[C@@](CC1=O)(C)O

InChI 1/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3

InChI_3D 1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3/t15-,16-,32-/m1/s1

AuxInfo 1/0/N:29,28,30,31,32,1,2,23,3,5,6,4,22,24,26,25,7,14,17,11,15,8,16,9,21,18,13,10,12,19,20,27,33,35,36,37,38,39,34/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4;s5s8;s7;s2;d9s11;;s3d13;s4;s12d15;d5s6;d6s8;s10d11;d10s13;s13;s14;s16;s21;s15;s23;s22s24;s25;s26;s27;;;d21;s25s26;s19;s20;s27;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s36;s37;/rC:3.467,3.7686,0;3.4653,2.7631,0;2.5933,5.2656,0;2.6038,-1.5045,0;.8679,.5078,0;0,-1.0056,0;2.5913,4.2627,0;1.7371,-1.0056,0;1.7358,0,0;1.7218,3.7575,0;2.5965,2.2567,0;2.6012,.5067,0;.8471,5.2578,0;1.7182,5.7652,0;3.4738,-1.0059,0;3.4735,.0022,0;;.8679,-1.5034,0;1.7294,2.7559,0;.8544,4.2551,0;-.0231,5.7558,0;1.7192,6.7704,0;4.3415,.5093,0;-.0296,6.7632,0;4.3422,-1.5069,0;5.2154,.0028,0;.8416,7.2704,0;3.2165,-2.8468,0;6.9387,-.3016,0;1.9597,8.6167,0;-2.3826,.3681,0;.0014,-3.0031,0;-.8865,5.2514,0;5.2158,-1.0053,0;.8656,2.2521,0;-.0091,3.7507,0;-.2892,8.6061,0;-1.5181,.8706,0;.8676,-2.5034,0;3.899,4.0204,0;3.8986,2.5136,0;3.026,5.5162,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4327,-1.2562,0;2.2117,6.6842,0;1.8886,7.2409,0;4.019,.8914,0;4.6627,.8925,0;-.2028,7.2322,0;-.5215,6.6736,0;4.663,-1.8904,0;5.3869,.4725,0;3.5994,-3.1684,0;2.8337,-2.5252,0;2.8949,-3.2297,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;1.575,8.9361,0;2.3443,8.2972,0;2.2791,9.0013,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;.4315,2.5001,0;-.4434,3.9985,0;-.1202,9.0766,0;

Duplicates ChEBI6115_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.sdf

Formula	C₃₂H₃₂O₇
MW	528.6
InChIKey	XFQXBYAOHZIDSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.9905
PSA	105.45
MR	151.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.29571
PM7_Total_Energy_ev	-6429.74084
PM7_Electronic_Energy_ev	-63467.0574
PM7_Dipole_Debye	3.56127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	508.2
PM7_COSMO_Volue_cubic_ang	615.05
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.7850050033579583
OPENEYE_Name	(3~{R})-7-[(1~{R},3~{R})-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILES	c1cc(c(c2c1cc3c(c2O)C(=O)CC(C3)(C)O)O)c4c5cc(cc(c5cc6c4CC(OC6C)C)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)c(c1c(c2)[C@@H](C)O[C@@H](C1)C)c1ccc2c(c1O)c(O)c1c(c2)C[C@@](CC1=O)(C)O
InChI	1/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3
InChI_3D	1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3/t15-,16-,32-/m1/s1
AuxInfo	1/0/N:29,28,30,31,32,1,2,23,3,5,6,4,22,24,26,25,7,14,17,11,15,8,16,9,21,18,13,10,12,19,20,27,33,35,36,37,38,39,34/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4;s5s8;s7;s2;d9s11;;s3d13;s4;s12d15;d5s6;d6s8;s10d11;d10s13;s13;s14;s16;s21;s15;s23;s22s24;s25;s26;s27;;;d21;s25s26;s19;s20;s27;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s36;s37;/rC:3.467,3.7686,0;3.4653,2.7631,0;2.5933,5.2656,0;2.6038,-1.5045,0;.8679,.5078,0;0,-1.0056,0;2.5913,4.2627,0;1.7371,-1.0056,0;1.7358,0,0;1.7218,3.7575,0;2.5965,2.2567,0;2.6012,.5067,0;.8471,5.2578,0;1.7182,5.7652,0;3.4738,-1.0059,0;3.4735,.0022,0;;.8679,-1.5034,0;1.7294,2.7559,0;.8544,4.2551,0;-.0231,5.7558,0;1.7192,6.7704,0;4.3415,.5093,0;-.0296,6.7632,0;4.3422,-1.5069,0;5.2154,.0028,0;.8416,7.2704,0;3.2165,-2.8468,0;6.9387,-.3016,0;1.9597,8.6167,0;-2.3826,.3681,0;.0014,-3.0031,0;-.8865,5.2514,0;5.2158,-1.0053,0;.8656,2.2521,0;-.0091,3.7507,0;-.2892,8.6061,0;-1.5181,.8706,0;.8676,-2.5034,0;3.899,4.0204,0;3.8986,2.5136,0;3.026,5.5162,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4327,-1.2562,0;2.2117,6.6842,0;1.8886,7.2409,0;4.019,.8914,0;4.6627,.8925,0;-.2028,7.2322,0;-.5215,6.6736,0;4.663,-1.8904,0;5.3869,.4725,0;3.5994,-3.1684,0;2.8337,-2.5252,0;2.8949,-3.2297,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;1.575,8.9361,0;2.3443,8.2972,0;2.2791,9.0013,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;.4315,2.5001,0;-.4434,3.9985,0;-.1202,9.0766,0;
Duplicates	ChEBI6115_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6115_s0.sdf