CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186436 (100967)

Formula C₂₂H₁₆O₄

MW 344.37

InChIKey FVPDHIHSSUEMOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.3904

PSA 52.58

MR 101.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.30796

PM7_Total_Energy_ev -4097.18218

PM7_Electronic_Energy_ev -31529.13357

PM7_Dipole_Debye 3.19399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 348.35

PM7_COSMO_Volue_cubic_ang 394.89

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.910191943768586

OPENEYE_Name 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),2(6),4,7(12),9,14-hexaen-11-one

SMILES c1ccc(cc1)c2cc(=O)c3c4c(c5c(c3o2)cco5)OC(C=C4)(C)C

Canonical_SMILES O=c1cc(oc2c1c1C=CC(Oc1c1c2cco1)(C)C)c1ccccc1

InChI 1/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3

InChI_3D 1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,15,6,17,7,16,9,10,8,19,18,11,13,12,14,20,23,24,25,26/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s10;d8;s8d11;d10s12;s10;;d15;s9d16;s11s16;s17;s20;s20;d19;s7s12;s13s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s21;s21;s21;s22;s22;s22;/rC:-2.6002,2.5295,0;-1.7338,3.029,0;-2.6066,1.5295,0;-.8651,2.5234,0;-1.7378,1.0239,0;2.62,2.5278,0;4.38,2.5278,0;2.6236,1.5132,0;-.8627,1.5182,0;2.6286,-.506,0;1.7445,-.0045,0;3.5,1.0035,0;1.751,1.0068,0;3.5001,-.0049,0;2.628,-1.5092,0;;3.4983,-2.0124,0;.0016,1.0152,0;.8719,-.5045,0;4.3708,-1.505,0;6.0931,-1.195,0;4.9749,-3.1474,0;.8698,-1.5045,0;4.38,1.5116,0;.88,1.516,0;4.367,-.5035,0;-3.0323,2.781,0;-1.7328,3.529,0;-3.0408,1.2817,0;-.4319,2.7731,0;-1.7411,.5239,0;2.2658,2.8807,0;4.7336,2.8814,0;2.1948,-1.7589,0;-.4333,-.2495,0;3.4989,-2.5124,0;6.1817,-1.687,0;6.0045,-.7029,0;6.5852,-1.1064,0;5.4441,-2.9749,0;4.5056,-3.32,0;5.1474,-3.6167,0;

Duplicates ChEBI186436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.sdf

Formula	C₂₂H₁₆O₄
MW	344.37
InChIKey	FVPDHIHSSUEMOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.3904
PSA	52.58
MR	101.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.30796
PM7_Total_Energy_ev	-4097.18218
PM7_Electronic_Energy_ev	-31529.13357
PM7_Dipole_Debye	3.19399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	348.35
PM7_COSMO_Volue_cubic_ang	394.89
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.910191943768586
OPENEYE_Name	16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),2(6),4,7(12),9,14-hexaen-11-one
SMILES	c1ccc(cc1)c2cc(=O)c3c4c(c5c(c3o2)cco5)OC(C=C4)(C)C
Canonical_SMILES	O=c1cc(oc2c1c1C=CC(Oc1c1c2cco1)(C)C)c1ccccc1
InChI	1/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3
InChI_3D	1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,15,6,17,7,16,9,10,8,19,18,11,13,12,14,20,23,24,25,26/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s10;d8;s8d11;d10s12;s10;;d15;s9d16;s11s16;s17;s20;s20;d19;s7s12;s13s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s21;s21;s21;s22;s22;s22;/rC:-2.6002,2.5295,0;-1.7338,3.029,0;-2.6066,1.5295,0;-.8651,2.5234,0;-1.7378,1.0239,0;2.62,2.5278,0;4.38,2.5278,0;2.6236,1.5132,0;-.8627,1.5182,0;2.6286,-.506,0;1.7445,-.0045,0;3.5,1.0035,0;1.751,1.0068,0;3.5001,-.0049,0;2.628,-1.5092,0;;3.4983,-2.0124,0;.0016,1.0152,0;.8719,-.5045,0;4.3708,-1.505,0;6.0931,-1.195,0;4.9749,-3.1474,0;.8698,-1.5045,0;4.38,1.5116,0;.88,1.516,0;4.367,-.5035,0;-3.0323,2.781,0;-1.7328,3.529,0;-3.0408,1.2817,0;-.4319,2.7731,0;-1.7411,.5239,0;2.2658,2.8807,0;4.7336,2.8814,0;2.1948,-1.7589,0;-.4333,-.2495,0;3.4989,-2.5124,0;6.1817,-1.687,0;6.0045,-.7029,0;6.5852,-1.1064,0;5.4441,-2.9749,0;4.5056,-3.32,0;5.1474,-3.6167,0;
Duplicates	ChEBI186436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186436.sdf