CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178335 (94465)

Formula C₂₀H₁₂O₇

MW 364.31

InChIKey MSXPSNDSSMJJME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

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 2.42

logP 3.8359

PSA 80.27

MR 94.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.22113

PM7_Total_Energy_ev -4682.0037

PM7_Electronic_Energy_ev -34359.80961

PM7_Dipole_Debye 4.81043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 334.36

PM7_COSMO_Volue_cubic_ang 371.12

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 2.959503355022367

OPENEYE_Name 16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,21}]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one

SMILES c1coc2c1cc3c(c2OC)oc4c(c3=O)-c5cc6c(cc5OC4)OCO6

Canonical_SMILES COc1c2oc3COc4c(c3c(=O)c2cc2c1occ2)cc1c(c4)OCO1

InChI 1/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3

InChI_3D 1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3

AuxInfo 1/0/N:20,1,5,2,3,4,18,19,6,8,7,11,10,12,17,15,16,9,13,14,21,27,22,24,25,26,23/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;;d1;s1d2;s2;d3;s6;s3;d4s8;s4d10;d7;d9s13;s8;s7s15;d15;s17;;;d16;s5s9;s13s17;s11s18;s10s19;s12s19;s14s20;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;/rC:-8.0365,-2.5534,0;-6.2239,-2.6224,0;-2.6984,-1.5846,0;-.9173,-2.5908,0;-8.955,-3.0904,0;-7.1076,-3.0904,0;-5.3374,-3.1294,0;-2.688,-2.6028,0;-7.1076,-4.1593,0;-1.8215,-1.0637,0;-1.7978,-3.1087,0;-.9133,-1.5904,0;-5.3364,-4.1542,0;-6.2216,-4.671,0;-3.5696,-3.1209,0;-4.4569,-2.6162,0;-3.5652,-4.149,0;-2.674,-4.657,0;;-5.3521,-6.169,0;-4.4622,-1.6162,0;-8.955,-4.1593,0;-4.4499,-4.6634,0;-1.7867,-4.1382,0;-1.8215,0,0;0,-1.0637,0;-6.2193,-5.671,0;-8.0377,-2.0534,0;-6.2158,-2.1225,0;-3.1342,-1.3395,0;-.4838,-2.8399,0;-9.3887,-2.8416,0;-2.3505,-5.0382,0;-2.9933,-5.0418,0;0,.5,0;.5,0,0;-5.601,-6.6026,0;-5.1031,-5.7354,0;-4.9185,-6.4179,0;

Duplicates ChEBI178335

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.sdf

Formula	C₂₀H₁₂O₇
MW	364.31
InChIKey	MSXPSNDSSMJJME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
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	2.42
logP	3.8359
PSA	80.27
MR	94.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.22113
PM7_Total_Energy_ev	-4682.0037
PM7_Electronic_Energy_ev	-34359.80961
PM7_Dipole_Debye	4.81043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	334.36
PM7_COSMO_Volue_cubic_ang	371.12
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	2.959503355022367
OPENEYE_Name	16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,21}]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one
SMILES	c1coc2c1cc3c(c2OC)oc4c(c3=O)-c5cc6c(cc5OC4)OCO6
Canonical_SMILES	COc1c2oc3COc4c(c3c(=O)c2cc2c1occ2)cc1c(c4)OCO1
InChI	1/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
InChI_3D	1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
AuxInfo	1/0/N:20,1,5,2,3,4,18,19,6,8,7,11,10,12,17,15,16,9,13,14,21,27,22,24,25,26,23/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;;d1;s1d2;s2;d3;s6;s3;d4s8;s4d10;d7;d9s13;s8;s7s15;d15;s17;;;d16;s5s9;s13s17;s11s18;s10s19;s12s19;s14s20;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;/rC:-8.0365,-2.5534,0;-6.2239,-2.6224,0;-2.6984,-1.5846,0;-.9173,-2.5908,0;-8.955,-3.0904,0;-7.1076,-3.0904,0;-5.3374,-3.1294,0;-2.688,-2.6028,0;-7.1076,-4.1593,0;-1.8215,-1.0637,0;-1.7978,-3.1087,0;-.9133,-1.5904,0;-5.3364,-4.1542,0;-6.2216,-4.671,0;-3.5696,-3.1209,0;-4.4569,-2.6162,0;-3.5652,-4.149,0;-2.674,-4.657,0;;-5.3521,-6.169,0;-4.4622,-1.6162,0;-8.955,-4.1593,0;-4.4499,-4.6634,0;-1.7867,-4.1382,0;-1.8215,0,0;0,-1.0637,0;-6.2193,-5.671,0;-8.0377,-2.0534,0;-6.2158,-2.1225,0;-3.1342,-1.3395,0;-.4838,-2.8399,0;-9.3887,-2.8416,0;-2.3505,-5.0382,0;-2.9933,-5.0418,0;0,.5,0;.5,0,0;-5.601,-6.6026,0;-5.1031,-5.7354,0;-4.9185,-6.4179,0;
Duplicates	ChEBI178335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178335.sdf