CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187416_s0 (101839)

Formula C₂₇H₃₄O₉

MW 502.56

InChIKey XLUWWEZLAOLITG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 4.9402

PSA 138.82

MR 137.928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.43795

PM7_Total_Energy_ev -6432.21226

PM7_Electronic_Energy_ev -56201.49973

PM7_Dipole_Debye 2.71501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 524.75

PM7_COSMO_Volue_cubic_ang 598.08

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.066717826657912

OPENEYE_Name 3,5-dihydroxy-2-[3-hydroxy-4-[(3~{S})-7-hydroxy-3,7-dimethyl-octoxy]phenyl]-6,7-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC)O)O)OCCC(C)CCCC(C)(C)O

Canonical_SMILES COc1cc2oc(c3ccc(c(c3)O)OCC[C@H](CCCC(O)(C)C)C)c(c(=O)c2c(c1OC)O)O

InChI 1/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3

InChI_3D 1S/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,21,22,1,2,24,23,25,3,4,26,5,9,8,7,10,6,14,11,15,13,12,27,30,28,31,32,33,34,35,36,29/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;;;s21;s21;;s24;s16s22s24;s17s18s23;d14;s7s13;s9;s11;s15;s27;s10s19;s12s20;s8s25;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.9423,6.0036,0;7.934,10.0036,0;6.932,11.0016,0;-1.732,1.0005,0;-.8639,-1.5013,0;6.9382,8.0016,0;6.9402,7.0016,0;6.9361,9.0016,0;6.9444,5.0016,0;6.9464,4.0016,0;6.9423,6.0016,0;6.934,10.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.934,9.9995,0;-.8675,1.5031,0;-.8653,-.5013,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.9433,5.5036,0;7.9413,6.5036,0;8.4423,6.0047,0;7.9351,9.5036,0;7.933,10.5036,0;8.434,10.0047,0;7.432,11.0026,0;6.432,11.0005,0;6.9309,11.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.4382,8.0026,0;6.4382,8.0005,0;7.4402,7.0026,0;6.4402,7.0005,0;7.4361,9.0026,0;6.4361,9.0005,0;7.4444,5.0026,0;6.4444,5.0005,0;7.4464,4.0026,0;6.4464,4.0005,0;6.4423,6.0005,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.6831,10.432,0;

Duplicates ChEBI187416_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.sdf

Formula	C₂₇H₃₄O₉
MW	502.56
InChIKey	XLUWWEZLAOLITG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	4.9402
PSA	138.82
MR	137.928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.43795
PM7_Total_Energy_ev	-6432.21226
PM7_Electronic_Energy_ev	-56201.49973
PM7_Dipole_Debye	2.71501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	524.75
PM7_COSMO_Volue_cubic_ang	598.08
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.066717826657912
OPENEYE_Name	3,5-dihydroxy-2-[3-hydroxy-4-[(3~{S})-7-hydroxy-3,7-dimethyl-octoxy]phenyl]-6,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC)O)O)OCCC(C)CCCC(C)(C)O
Canonical_SMILES	COc1cc2oc(c3ccc(c(c3)O)OCC[C@H](CCCC(O)(C)C)C)c(c(=O)c2c(c1OC)O)O
InChI	1/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3
InChI_3D	1S/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,21,22,1,2,24,23,25,3,4,26,5,9,8,7,10,6,14,11,15,13,12,27,30,28,31,32,33,34,35,36,29/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;;;s21;s21;;s24;s16s22s24;s17s18s23;d14;s7s13;s9;s11;s15;s27;s10s19;s12s20;s8s25;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.9423,6.0036,0;7.934,10.0036,0;6.932,11.0016,0;-1.732,1.0005,0;-.8639,-1.5013,0;6.9382,8.0016,0;6.9402,7.0016,0;6.9361,9.0016,0;6.9444,5.0016,0;6.9464,4.0016,0;6.9423,6.0016,0;6.934,10.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.934,9.9995,0;-.8675,1.5031,0;-.8653,-.5013,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.9433,5.5036,0;7.9413,6.5036,0;8.4423,6.0047,0;7.9351,9.5036,0;7.933,10.5036,0;8.434,10.0047,0;7.432,11.0026,0;6.432,11.0005,0;6.9309,11.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.4382,8.0026,0;6.4382,8.0005,0;7.4402,7.0026,0;6.4402,7.0005,0;7.4361,9.0026,0;6.4361,9.0005,0;7.4444,5.0026,0;6.4444,5.0005,0;7.4464,4.0026,0;6.4464,4.0005,0;6.4423,6.0005,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.6831,10.432,0;
Duplicates	ChEBI187416_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187416_s0.sdf