CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00266 (220)

Formula C₁₉H₁₂O₆

MW 336.3

InChIKey DOBMPNYZJYQDGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.9014

PSA 100.88

MR 92.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.68528

PM7_Total_Energy_ev -4266.63944

PM7_Electronic_Energy_ev -30825.61914

PM7_Dipole_Debye 1.99392

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 313.81

PM7_COSMO_Volue_cubic_ang 354.6

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.382941543166314

OPENEYE_Name 4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]chromen-2-one

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

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 1/0/N:1,2,3,4,5,6,7,8,19,9,10,15,16,11,12,13,14,17,18,24,25,20,21,22,23/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)/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s15;s16;s15s16;d17;d18;s11s17;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s24;s25;/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;3.4761,-.0036,0;5.2055,-1.0082,0;3.4774,1.0034,0;5.2042,-2.0152,0;4.3408,-.5059,0;4.3446,1.5014,0;4.337,-2.5132,0;2.6052,1.5109,0;6.0764,-2.5227,0;2.5998,-1.5032,0;6.0817,.4914,0;-.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;3.0322,-1.7544,0;5.6494,.7426,0;

Duplicates DB00266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.sdf

Formula	C₁₉H₁₂O₆
MW	336.3
InChIKey	DOBMPNYZJYQDGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.9014
PSA	100.88
MR	92.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.68528
PM7_Total_Energy_ev	-4266.63944
PM7_Electronic_Energy_ev	-30825.61914
PM7_Dipole_Debye	1.99392
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	313.81
PM7_COSMO_Volue_cubic_ang	354.6
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.382941543166314
OPENEYE_Name	4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]chromen-2-one
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
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	1/0/N:1,2,3,4,5,6,7,8,19,9,10,15,16,11,12,13,14,17,18,24,25,20,21,22,23/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)/rA:37nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s15;s16;s15s16;d17;d18;s11s17;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s24;s25;/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;3.4761,-.0036,0;5.2055,-1.0082,0;3.4774,1.0034,0;5.2042,-2.0152,0;4.3408,-.5059,0;4.3446,1.5014,0;4.337,-2.5132,0;2.6052,1.5109,0;6.0764,-2.5227,0;2.5998,-1.5032,0;6.0817,.4914,0;-.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;3.0322,-1.7544,0;5.6494,.7426,0;
Duplicates	DB00266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00266.sdf