CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7505 (3349)

Formula C₂₃H₂₆O₇

MW 414.45

InChIKey UAFHDDGMOVOBAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.2844

PSA 72.45

MR 110.555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.34214

PM7_Total_Energy_ev -5241.0272

PM7_Electronic_Energy_ev -46095.45785

PM7_Dipole_Debye 3.93259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 399.61

PM7_COSMO_Volue_cubic_ang 486

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.637076074332172

OPENEYE_Name (9~{R},13~{R})-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.0^{2,7}.0^{9,13}]nonadeca-1(19),2,4,6,15,17-hexaen-10-one

SMILES c1c-2c(cc(c1OC)OC)CC3COC(=O)C3Cc4c2cc(c(c4OC)OC)OC

Canonical_SMILES COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(c2cc1OC)cc(OC)c(c3OC)OC

InChI 1/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3

InChI_3D 1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1

AuxInfo 1/0/N:21,19,20,22,23,14,3,15,1,2,16,6,18,4,17,5,7,10,8,9,11,12,13,24,28,26,27,29,30,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s5;s1;s2;s3d8;d7;d9s11;;s6;s7;;s13s15;s14s16s17;;;;;;d13;s13s16;s8s19;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-1.4659,-.3928,0;1,1.7321,0;-.5,.866,0;-1.4659,.6072,0;0,1.7321,0;-2.332,1.1072,0;1,0,0;-2.332,-.8928,0;1.5,.866,0;-3.198,.6072,0;-3.198,-.3928,0;-2.6354,3.7778,0;-.2588,2.698,0;-2.5908,2.0731,0;-1.0725,4.1966,0;-2.0908,2.9392,0;-1.1248,3.198,0;2.5,-.866,0;-1.4659,-2.3928,0;3,1.7321,0;-5.5795,.9822,0;-4.064,-1.8928,0;-3.634,3.8302,0;-2.0061,4.555,0;1.5,-.866,0;-2.332,-1.8928,0;2.5,.866,0;-4.7135,1.4822,0;-4.064,-.8928,0;-.25,-.433,0;-1.0329,-.6428,0;1.25,2.1651,0;-.1294,3.1809,0;.2412,2.698,0;-3.0238,1.8231,0;-2.9443,2.4267,0;-.9431,4.6796,0;-.5787,4.1184,0;-1.7864,2.5425,0;-1.5134,3.5126,0;2.5,-1.366,0;3,-.866,0;2.5,-.366,0;-1.2159,-1.9598,0;-1.7159,-2.8258,0;-1.0329,-2.6428,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;-5.3295,.5492,0;-5.8295,1.4152,0;-6.0126,.7322,0;-4.564,-1.8928,0;-3.564,-1.8928,0;-4.064,-2.3928,0;

Duplicates ChEBI7505

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.sdf

Formula	C₂₃H₂₆O₇
MW	414.45
InChIKey	UAFHDDGMOVOBAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.2844
PSA	72.45
MR	110.555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.34214
PM7_Total_Energy_ev	-5241.0272
PM7_Electronic_Energy_ev	-46095.45785
PM7_Dipole_Debye	3.93259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	399.61
PM7_COSMO_Volue_cubic_ang	486
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.637076074332172
OPENEYE_Name	(9~{R},13~{R})-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.0^{2,7}.0^{9,13}]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
SMILES	c1c-2c(cc(c1OC)OC)CC3COC(=O)C3Cc4c2cc(c(c4OC)OC)OC
Canonical_SMILES	COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(c2cc1OC)cc(OC)c(c3OC)OC
InChI	1/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3
InChI_3D	1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1
AuxInfo	1/0/N:21,19,20,22,23,14,3,15,1,2,16,6,18,4,17,5,7,10,8,9,11,12,13,24,28,26,27,29,30,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s5;s1;s2;s3d8;d7;d9s11;;s6;s7;;s13s15;s14s16s17;;;;;;d13;s13s16;s8s19;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-1.4659,-.3928,0;1,1.7321,0;-.5,.866,0;-1.4659,.6072,0;0,1.7321,0;-2.332,1.1072,0;1,0,0;-2.332,-.8928,0;1.5,.866,0;-3.198,.6072,0;-3.198,-.3928,0;-2.6354,3.7778,0;-.2588,2.698,0;-2.5908,2.0731,0;-1.0725,4.1966,0;-2.0908,2.9392,0;-1.1248,3.198,0;2.5,-.866,0;-1.4659,-2.3928,0;3,1.7321,0;-5.5795,.9822,0;-4.064,-1.8928,0;-3.634,3.8302,0;-2.0061,4.555,0;1.5,-.866,0;-2.332,-1.8928,0;2.5,.866,0;-4.7135,1.4822,0;-4.064,-.8928,0;-.25,-.433,0;-1.0329,-.6428,0;1.25,2.1651,0;-.1294,3.1809,0;.2412,2.698,0;-3.0238,1.8231,0;-2.9443,2.4267,0;-.9431,4.6796,0;-.5787,4.1184,0;-1.7864,2.5425,0;-1.5134,3.5126,0;2.5,-1.366,0;3,-.866,0;2.5,-.366,0;-1.2159,-1.9598,0;-1.7159,-2.8258,0;-1.0329,-2.6428,0;3.433,1.4821,0;2.567,1.9821,0;3.25,2.1651,0;-5.3295,.5492,0;-5.8295,1.4152,0;-6.0126,.7322,0;-4.564,-1.8928,0;-3.564,-1.8928,0;-4.064,-2.3928,0;
Duplicates	ChEBI7505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7505.sdf