CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5072 (2135)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey QMOLHJKSZMURCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.7558

PSA 49.69

MR 68.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.16034

PM7_Total_Energy_ev -2890.50175

PM7_Electronic_Energy_ev -18709.55307

PM7_Dipole_Debye 3.91916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 244.41

PM7_COSMO_Volue_cubic_ang 267.85

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.367946631316282

OPENEYE_Name 2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-6,13-diol

SMILES c1c2c-3c(cc1O)COc4c3c(cc(c4)O)CC2

Canonical_SMILES Oc1cc2CCc3c4c2c(c1)OCc4cc(c3)O

InChI 1/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2

InChI_3D 1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2

AuxInfo 1/0/N:13,14,1,3,2,4,15,7,9,8,11,12,10,5,6,17,18,16/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;;;s5;d1s5;s2d5;d3s6;s4d6;s1d2;s3d4;s7;s9s13;s8;s10s15;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.5086,.8769,0;.5086,-.8712,0;4.5588,.8573,0;4.5376,-.9072,0;2.0181,-.002,0;3.0256,-.0107,0;1.5203,.8769,0;1.5086,-.8706,0;3.5443,.8642,0;3.5211,-.8927,0;;5.0564,-.0322,0;2.0262,1.7523,0;3.0421,1.7449,0;2.006,-1.7518,0;3.0185,-1.7587,0;-1,-.0014,0;6.0563,-.0448,0;.259,1.3102,0;.2598,-1.3049,0;4.8132,1.2877,0;4.782,-1.3434,0;1.5568,1.9246,0;2.1155,2.2443,0;2.9585,2.2379,0;3.513,1.9131,0;2.089,-2.2449,0;1.5347,-1.9187,0;-1.2494,-.4348,0;6.3117,.3851,0;

Duplicates ChEBI5072

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	QMOLHJKSZMURCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.7558
PSA	49.69
MR	68.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.16034
PM7_Total_Energy_ev	-2890.50175
PM7_Electronic_Energy_ev	-18709.55307
PM7_Dipole_Debye	3.91916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	244.41
PM7_COSMO_Volue_cubic_ang	267.85
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.367946631316282
OPENEYE_Name	2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-6,13-diol
SMILES	c1c2c-3c(cc1O)COc4c3c(cc(c4)O)CC2
Canonical_SMILES	Oc1cc2CCc3c4c2c(c1)OCc4cc(c3)O
InChI	1/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2
InChI_3D	1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2
AuxInfo	1/0/N:13,14,1,3,2,4,15,7,9,8,11,12,10,5,6,17,18,16/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;;;s5;d1s5;s2d5;d3s6;s4d6;s1d2;s3d4;s7;s9s13;s8;s10s15;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.5086,.8769,0;.5086,-.8712,0;4.5588,.8573,0;4.5376,-.9072,0;2.0181,-.002,0;3.0256,-.0107,0;1.5203,.8769,0;1.5086,-.8706,0;3.5443,.8642,0;3.5211,-.8927,0;;5.0564,-.0322,0;2.0262,1.7523,0;3.0421,1.7449,0;2.006,-1.7518,0;3.0185,-1.7587,0;-1,-.0014,0;6.0563,-.0448,0;.259,1.3102,0;.2598,-1.3049,0;4.8132,1.2877,0;4.782,-1.3434,0;1.5568,1.9246,0;2.1155,2.2443,0;2.9585,2.2379,0;3.513,1.9131,0;2.089,-2.2449,0;1.5347,-1.9187,0;-1.2494,-.4348,0;6.3117,.3851,0;
Duplicates	ChEBI5072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5072.sdf