CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11948 (9669)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey QZPQTZZNNJUOLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.7521

PSA 43.37

MR 67.8575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.77433

PM7_Total_Energy_ev -2916.83514

PM7_Electronic_Energy_ev -19472.51061

PM7_Dipole_Debye 5.92477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 255.74

PM7_COSMO_Volue_cubic_ang 286.37

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.758062124696563

OPENEYE_Name 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)CCC(O3)(C)C

Canonical_SMILES O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2

InChI 1/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

InChI_3D 1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

AuxInfo 1/0/N:14,15,2,1,4,3,11,12,6,5,9,8,10,7,13,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;s9;s11;s12;s13;s13;d8;d10;s7s13;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/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;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;.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;5.4257,.2923,0;5.4233,-.3502,0;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;

Duplicates DB11948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	QZPQTZZNNJUOLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.7521
PSA	43.37
MR	67.8575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.77433
PM7_Total_Energy_ev	-2916.83514
PM7_Electronic_Energy_ev	-19472.51061
PM7_Dipole_Debye	5.92477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	255.74
PM7_COSMO_Volue_cubic_ang	286.37
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.758062124696563
OPENEYE_Name	2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)CCC(O3)(C)C
Canonical_SMILES	O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2
InChI	1/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
InChI_3D	1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
AuxInfo	1/0/N:14,15,2,1,4,3,11,12,6,5,9,8,10,7,13,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;s9;s11;s12;s13;s13;d8;d10;s7s13;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/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;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;.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;5.4257,.2923,0;5.4233,-.3502,0;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;
Duplicates	DB11948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11948.sdf