CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01125_t1 (1318)

Formula C₁₆H₁₁O₃

MW 251.26

InChIKey WNOPBAJCKDBBSI-VXHYOTJLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 3.38

logP 3.3178

PSA 46.53

MR 73.1493

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.77206

PM7_Total_Energy_ev -3000.28979

PM7_Electronic_Energy_ev -18774.93088

PM7_Dipole_Debye 1.01365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.205

PM7_LUMO_Energy_ev 2.624

PM7_COSMO_Area_square_ang 270.26

PM7_COSMO_Volue_cubic_ang 288.69

PM7_Electron_Affinity_ev -2.624

PM7_Ionization_Energy_ev 4.205

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -0.7905

PM7_Electronigativity_ev 0.7905

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 0.09150538146141456

OPENEYE_Name 2-(4-methoxyphenyl)-3-oxo-inden-1-olate

SMILES c1ccc2c(c1)C(=C(C2=O)c3ccc(cc3)OC)[O-]

Canonical_SMILES COc1ccc(cc1)C1=C(O)c2c(C1=O)cccc2

InChI 1/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,17H,1H3/p-1/fC16H11O3/h17h/q-1

InChI_3D 1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,17H,1H3

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,11,12,9,10,15,13,14,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11d13s14;;s13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;6.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;

Duplicates DB01125_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.sdf

Formula	C₁₆H₁₁O₃
MW	251.26
InChIKey	WNOPBAJCKDBBSI-VXHYOTJLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	3.38
logP	3.3178
PSA	46.53
MR	73.1493
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.77206
PM7_Total_Energy_ev	-3000.28979
PM7_Electronic_Energy_ev	-18774.93088
PM7_Dipole_Debye	1.01365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.205
PM7_LUMO_Energy_ev	2.624
PM7_COSMO_Area_square_ang	270.26
PM7_COSMO_Volue_cubic_ang	288.69
PM7_Electron_Affinity_ev	-2.624
PM7_Ionization_Energy_ev	4.205
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-0.7905
PM7_Electronigativity_ev	0.7905
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	0.09150538146141456
OPENEYE_Name	2-(4-methoxyphenyl)-3-oxo-inden-1-olate
SMILES	c1ccc2c(c1)C(=C(C2=O)c3ccc(cc3)OC)[O-]
Canonical_SMILES	COc1ccc(cc1)C1=C(O)c2c(C1=O)cccc2
InChI	1/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,17H,1H3/p-1/fC16H11O3/h17h/q-1
InChI_3D	1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,17H,1H3
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,11,12,9,10,15,13,14,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11d13s14;;s13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;6.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7961,.3627,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;
Duplicates	DB01125_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t1.sdf