CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34560_s0 (11066)

Formula C₂₀H₁₂O

MW 268.31

InChIKey XGZQLNASOQVQTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 6

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.2722

PSA 12.53

MR 85.749

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.95841

PM7_Total_Energy_ev -2911.91247

PM7_Electronic_Energy_ev -21035.75777

PM7_Dipole_Debye 1.95553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 273.97

PM7_COSMO_Volue_cubic_ang 310.11

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 3.2720719910011247

OPENEYE_Name (17~{S},19~{R})-18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene

SMILES c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C6C3O6

Canonical_SMILES c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3

InChI 1/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H

InChI_3D 1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H/t19-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,13,14,17,18,15,16,19,20,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;s17;s18s19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;-.5,.866,0;4,5.1962,0;1,0,0;0,1.7321,0;3,5.1962,0;1.5,4.3301,0;1,3.4641,0;4.5,4.3301,0;2.5,.866,0;2.5,4.3301,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;4,3.4641,0;3,1.732,0;4.5,2.5981,0;4,1.732,0;5,1.732,0;-.25,-.433,0;-1,.866,0;4.25,5.6292,0;1.25,-.433,0;-.25,2.1651,0;2.75,5.6292,0;1.25,4.7631,0;.5,3.4641,0;5,4.3301,0;2.75,.433,0;4.933,2.8481,0;4,1.232,0;

Duplicates ChEBI34560_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	XGZQLNASOQVQTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	6
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.2722
PSA	12.53
MR	85.749
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.95841
PM7_Total_Energy_ev	-2911.91247
PM7_Electronic_Energy_ev	-21035.75777
PM7_Dipole_Debye	1.95553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	273.97
PM7_COSMO_Volue_cubic_ang	310.11
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	3.2720719910011247
OPENEYE_Name	(17~{S},19~{R})-18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene
SMILES	c1ccc2c(c1)cc3c4c2ccc5c4c(ccc5)C6C3O6
Canonical_SMILES	c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3
InChI	1/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H
InChI_3D	1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H/t19-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,9,7,8,10,11,12,13,14,17,18,15,16,19,20,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;s6s7;d4s10;d5s12;s8s13;d11;d14s15;d9s15;d10s16;s17;s18s19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;-.5,.866,0;4,5.1962,0;1,0,0;0,1.7321,0;3,5.1962,0;1.5,4.3301,0;1,3.4641,0;4.5,4.3301,0;2.5,.866,0;2.5,4.3301,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;4,3.4641,0;3,1.732,0;4.5,2.5981,0;4,1.732,0;5,1.732,0;-.25,-.433,0;-1,.866,0;4.25,5.6292,0;1.25,-.433,0;-.25,2.1651,0;2.75,5.6292,0;1.25,4.7631,0;.5,3.4641,0;5,4.3301,0;2.75,.433,0;4.933,2.8481,0;4,1.232,0;
Duplicates	ChEBI34560_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34560_s0.sdf