CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192016_s0 (2534371)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey IYYFYLFINCDACN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.5413

PSA 69.67

MR 83.5635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.52597

PM7_Total_Energy_ev -3930.21744

PM7_Electronic_Energy_ev -28840.36522

PM7_Dipole_Debye 4.92729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 324.24

PM7_COSMO_Volue_cubic_ang 369.26

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.851262936528167

OPENEYE_Name [(3~{S})-2,2-dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromen-3-yl]methyl acetate

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)CC(C(O3)(C)C)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1CC2=C(OC1(C)C)c1c(C(=O)C2=O)cccc1

InChI 1/C18H18O5/c1-10(19)22-9-11-8-14-16(21)15(20)12-6-4-5-7-13(12)17(14)23-18(11,2)3/h4-7,11H,8-9H2,1-3H3

InChI_3D 1S/C18H18O5/c1-10(19)22-9-11-8-14-16(21)15(20)12-6-4-5-7-13(12)17(14)23-18(11,2)3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:15,16,17,2,1,4,3,12,18,11,13,6,5,9,8,10,7,14,21,19,20,23,22/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9;s12;s13;s11;s14;s14;s13;d8;d10;d11;s7s14;s11s18;s1;s2;s3;s4;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;6.9855,2.7172,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;7.7541,3.3569,0;6.1751,-1.5075,0;4.221,-2.6249,0;6.3865,1.092,0;1.5231,2.6011,0;3.5324,2.5965,0;6.0472,3.063,0;3.5212,-.8973,0;7.1551,1.7317,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4233,-.3502,0;8.0739,2.9725,0;7.4342,3.7412,0;8.1384,3.6767,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;6.0667,1.4763,0;6.7063,.7076,0;

Duplicates CHEMBL5192016_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	IYYFYLFINCDACN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.5413
PSA	69.67
MR	83.5635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.52597
PM7_Total_Energy_ev	-3930.21744
PM7_Electronic_Energy_ev	-28840.36522
PM7_Dipole_Debye	4.92729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	324.24
PM7_COSMO_Volue_cubic_ang	369.26
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.851262936528167
OPENEYE_Name	[(3~{S})-2,2-dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromen-3-yl]methyl acetate
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)CC(C(O3)(C)C)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1CC2=C(OC1(C)C)c1c(C(=O)C2=O)cccc1
InChI	1/C18H18O5/c1-10(19)22-9-11-8-14-16(21)15(20)12-6-4-5-7-13(12)17(14)23-18(11,2)3/h4-7,11H,8-9H2,1-3H3
InChI_3D	1S/C18H18O5/c1-10(19)22-9-11-8-14-16(21)15(20)12-6-4-5-7-13(12)17(14)23-18(11,2)3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:15,16,17,2,1,4,3,12,18,11,13,6,5,9,8,10,7,14,21,19,20,23,22/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9;s12;s13;s11;s14;s14;s13;d8;d10;d11;s7s14;s11s18;s1;s2;s3;s4;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;6.9855,2.7172,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;7.7541,3.3569,0;6.1751,-1.5075,0;4.221,-2.6249,0;6.3865,1.092,0;1.5231,2.6011,0;3.5324,2.5965,0;6.0472,3.063,0;3.5212,-.8973,0;7.1551,1.7317,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4233,-.3502,0;8.0739,2.9725,0;7.4342,3.7412,0;8.1384,3.6767,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;6.0667,1.4763,0;6.7063,.7076,0;
Duplicates	CHEMBL5192016_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192016_s0.sdf