CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111308 (12304)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey TYFVZMKTSFPUAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.6929

PSA 50.44

MR 91.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.56431

PM7_Total_Energy_ev -3490.18314

PM7_Electronic_Energy_ev -25055.75639

PM7_Dipole_Debye 5.82769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 335.49

PM7_COSMO_Volue_cubic_ang 364.56

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.9682158968529375

OPENEYE_Name 1-hydroxy-9-methyl-3-pentyl-benzo[c]chromen-6-one

SMILES c1cc(cc2c1c(=O)oc3c2c(cc(c3)CCCCC)O)C

Canonical_SMILES CCCCCc1cc(O)c2c(c1)oc(=O)c1c2cc(C)cc1

InChI 1/C19H20O3/c1-3-4-5-6-13-10-16(20)18-15-9-12(2)7-8-14(15)19(21)22-17(18)11-13/h7-11,20H,3-6H2,1-2H3

InChI_3D 1S/C19H20O3/c1-3-4-5-6-13-10-16(20)18-15-9-12(2)7-8-14(15)19(21)22-17(18)11-13/h7-11,20H,3-6H2,1-2H3

AuxInfo 1/0/N:15,14,17,19,18,16,2,1,3,5,4,9,10,8,6,12,11,7,13,22,20,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;;s10;s15;s16;s17s18;d13;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-1.509,2.624,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;

Duplicates CHEMBL111308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	TYFVZMKTSFPUAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.6929
PSA	50.44
MR	91.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.56431
PM7_Total_Energy_ev	-3490.18314
PM7_Electronic_Energy_ev	-25055.75639
PM7_Dipole_Debye	5.82769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	335.49
PM7_COSMO_Volue_cubic_ang	364.56
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.9682158968529375
OPENEYE_Name	1-hydroxy-9-methyl-3-pentyl-benzo[c]chromen-6-one
SMILES	c1cc(cc2c1c(=O)oc3c2c(cc(c3)CCCCC)O)C
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)oc(=O)c1c2cc(C)cc1
InChI	1/C19H20O3/c1-3-4-5-6-13-10-16(20)18-15-9-12(2)7-8-14(15)19(21)22-17(18)11-13/h7-11,20H,3-6H2,1-2H3
InChI_3D	1S/C19H20O3/c1-3-4-5-6-13-10-16(20)18-15-9-12(2)7-8-14(15)19(21)22-17(18)11-13/h7-11,20H,3-6H2,1-2H3
AuxInfo	1/0/N:15,14,17,19,18,16,2,1,3,5,4,9,10,8,6,12,11,7,13,22,20,21/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;;s10;s15;s16;s17s18;d13;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-1.509,2.624,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;
Duplicates	CHEMBL111308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111308.sdf