CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04392_t1 (4707)

Formula C₁₉H₁₀O₆

MW 334.28

InChIKey DOBMPNYZJYQDGZ-XGEIXDTFNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.9014

PSA 100.88

MR 92.025

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.7887

PM7_Total_Energy_ev -4240.80033

PM7_Electronic_Energy_ev -29708.76202

PM7_Dipole_Debye 6.48205

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.181

PM7_LUMO_Energy_ev 5.312

PM7_COSMO_Area_square_ang 315.91

PM7_COSMO_Volue_cubic_ang 359.41

PM7_Electron_Affinity_ev -5.312

PM7_Ionization_Energy_ev 1.181

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev 2.0655

PM7_Electronigativity_ev -2.0655

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 0.6570599491760357

OPENEYE_Name 3-[(4-oxido-2-oxo-chromen-3-yl)methyl]-2-oxo-chromen-4-olate

SMILES c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-]

Canonical_SMILES O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O

InChI 1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2/fC19H10O6/h20-21h/q-2

InChI_3D 1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,9,10,17,18,11,12,13,14,15,16,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;d13s15;d14s16;s17s18;s13;s14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;/rC:;8.6816,-1.0118,0;0,1.0057,0;8.6816,-2.0175,0;.868,-.4978,0;7.8136,-.514,0;.868,1.5138,0;7.8136,-2.5256,0;1.736,-.0012,0;6.9456,-1.0106,0;1.7374,1.0057,0;6.9442,-2.0175,0;2.6026,-.5032,0;6.079,-.5086,0;3.4774,1.0034,0;5.2042,-2.0152,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.3408,-.5059,0;2.5998,-1.5032,0;6.0817,.4914,0;4.3446,1.5014,0;4.337,-2.5132,0;2.6052,1.5109,0;6.0764,-2.5227,0;-.4327,-.2506,0;9.1142,-.7612,0;-.4338,1.2544,0;9.1153,-2.2662,0;.8677,-.9978,0;7.8138,-.014,0;.8678,2.0138,0;7.8137,-3.0256,0;4.5919,-.0736,0;4.0896,-.9383,0;

Duplicates DB04392_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.sdf

Formula	C₁₉H₁₀O₆
MW	334.28
InChIKey	DOBMPNYZJYQDGZ-XGEIXDTFNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.9014
PSA	100.88
MR	92.025
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.7887
PM7_Total_Energy_ev	-4240.80033
PM7_Electronic_Energy_ev	-29708.76202
PM7_Dipole_Debye	6.48205
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.181
PM7_LUMO_Energy_ev	5.312
PM7_COSMO_Area_square_ang	315.91
PM7_COSMO_Volue_cubic_ang	359.41
PM7_Electron_Affinity_ev	-5.312
PM7_Ionization_Energy_ev	1.181
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	2.0655
PM7_Electronigativity_ev	-2.0655
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	0.6570599491760357
OPENEYE_Name	3-[(4-oxido-2-oxo-chromen-3-yl)methyl]-2-oxo-chromen-4-olate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-]
Canonical_SMILES	O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O
InChI	1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2/fC19H10O6/h20-21h/q-2
InChI_3D	1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,9,10,17,18,11,12,13,14,15,16,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;d13s15;d14s16;s17s18;s13;s14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;/rC:;8.6816,-1.0118,0;0,1.0057,0;8.6816,-2.0175,0;.868,-.4978,0;7.8136,-.514,0;.868,1.5138,0;7.8136,-2.5256,0;1.736,-.0012,0;6.9456,-1.0106,0;1.7374,1.0057,0;6.9442,-2.0175,0;2.6026,-.5032,0;6.079,-.5086,0;3.4774,1.0034,0;5.2042,-2.0152,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.3408,-.5059,0;2.5998,-1.5032,0;6.0817,.4914,0;4.3446,1.5014,0;4.337,-2.5132,0;2.6052,1.5109,0;6.0764,-2.5227,0;-.4327,-.2506,0;9.1142,-.7612,0;-.4338,1.2544,0;9.1153,-2.2662,0;.8677,-.9978,0;7.8138,-.014,0;.8678,2.0138,0;7.8137,-3.0256,0;4.5919,-.0736,0;4.0896,-.9383,0;
Duplicates	DB04392_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t1.sdf