CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04392_t0 (4706)

Formula C₁₉H₁₂O₆

MW 336.3

InChIKey HIZKPJUTKKJDGA-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

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 1.91

logP 2.2127

PSA 86.74

MR 85.122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.16019

PM7_Total_Energy_ev -4266.48249

PM7_Electronic_Energy_ev -30343.74049

PM7_Dipole_Debye 4.138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 322.38

PM7_COSMO_Volue_cubic_ang 362.85

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -5.619

PM7_Electronigativity_ev 5.619

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 3.5380054908112952

OPENEYE_Name (3~{R})-3-[[(3~{S})-2,4-dioxochroman-3-yl]methyl]chromane-2,4-dione

SMILES c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O

Canonical_SMILES O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]1C(=O)Oc2c(C1=O)cccc2

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/h1-8,12-13H,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/h1-8,12-13H,9H2/t12-,13+

AuxInfo 1/0/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)/rA:37cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;s13s15;s14s16;s17s18;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;/rC:;10.4004,.5929,0;0,1.0057,0;10.4004,-.4128,0;.868,-.4978,0;9.5324,1.0907,0;.868,1.5138,0;9.5324,-.9209,0;1.736,-.0012,0;8.6644,.5941,0;1.7374,1.0057,0;8.663,-.4128,0;2.6026,-.5032,0;7.7978,1.0961,0;3.4774,1.0034,0;6.923,-.4105,0;3.4761,-.0036,0;6.9243,.5965,0;5.2002,.2965,0;2.5998,-1.5032,0;7.8005,2.0961,0;4.3446,1.5014,0;6.0558,-.9084,0;2.6052,1.5109,0;7.7952,-.918,0;-.4327,-.2506,0;10.833,.8436,0;-.4338,1.2544,0;10.8341,-.6615,0;.8677,-.9978,0;9.5326,1.5907,0;.8678,2.0138,0;9.5325,-1.4209,0;3.6456,-.474,0;6.7547,1.0669,0;5.1144,.7891,0;5.2859,-.1961,0;

Duplicates DB04392_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.sdf

Formula	C₁₉H₁₂O₆
MW	336.3
InChIKey	HIZKPJUTKKJDGA-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
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	1.91
logP	2.2127
PSA	86.74
MR	85.122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.16019
PM7_Total_Energy_ev	-4266.48249
PM7_Electronic_Energy_ev	-30343.74049
PM7_Dipole_Debye	4.138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	322.38
PM7_COSMO_Volue_cubic_ang	362.85
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-5.619
PM7_Electronigativity_ev	5.619
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	3.5380054908112952
OPENEYE_Name	(3~{R})-3-[[(3~{S})-2,4-dioxochroman-3-yl]methyl]chromane-2,4-dione
SMILES	c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
Canonical_SMILES	O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]1C(=O)Oc2c(C1=O)cccc2
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/h1-8,12-13H,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/h1-8,12-13H,9H2/t12-,13+
AuxInfo	1/0/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)/rA:37cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;s13s15;s14s16;s17s18;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;/rC:;10.4004,.5929,0;0,1.0057,0;10.4004,-.4128,0;.868,-.4978,0;9.5324,1.0907,0;.868,1.5138,0;9.5324,-.9209,0;1.736,-.0012,0;8.6644,.5941,0;1.7374,1.0057,0;8.663,-.4128,0;2.6026,-.5032,0;7.7978,1.0961,0;3.4774,1.0034,0;6.923,-.4105,0;3.4761,-.0036,0;6.9243,.5965,0;5.2002,.2965,0;2.5998,-1.5032,0;7.8005,2.0961,0;4.3446,1.5014,0;6.0558,-.9084,0;2.6052,1.5109,0;7.7952,-.918,0;-.4327,-.2506,0;10.833,.8436,0;-.4338,1.2544,0;10.8341,-.6615,0;.8677,-.9978,0;9.5326,1.5907,0;.8678,2.0138,0;9.5325,-1.4209,0;3.6456,-.474,0;6.7547,1.0669,0;5.1144,.7891,0;5.2859,-.1961,0;
Duplicates	DB04392_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04392_t0.sdf