CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02205 (2459)

Formula C₁₉H₂₂O₄

MW 314.38

InChIKey JCDLLLXYAICSQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.331

PSA 59.67

MR 91.0518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.15071

PM7_Total_Energy_ev -3811.1992

PM7_Electronic_Energy_ev -28704.94391

PM7_Dipole_Debye 7.27604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 337.51

PM7_COSMO_Volue_cubic_ang 388.99

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.8483446756425947

OPENEYE_Name (2~{S})-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(cc3c1CC(O3)C(C)(C)O)oc(=O)c(c2)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C

InChI 1/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3

InChI_3D 1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

AuxInfo 1/0/N:10,14,15,16,17,11,1,7,12,2,3,4,8,6,5,13,9,18,19,20,23,22,21/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s12;;;;;s8s11s14s15;s13s16s17;d9;s5s9;s6s13;s19;s1;s2;s7;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;4.4354,-.3289,0;5.0324,.4839,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.9339,.5042,0;

Duplicates DB02205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.sdf

Formula	C₁₉H₂₂O₄
MW	314.38
InChIKey	JCDLLLXYAICSQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.331
PSA	59.67
MR	91.0518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.15071
PM7_Total_Energy_ev	-3811.1992
PM7_Electronic_Energy_ev	-28704.94391
PM7_Dipole_Debye	7.27604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	337.51
PM7_COSMO_Volue_cubic_ang	388.99
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.8483446756425947
OPENEYE_Name	(2~{S})-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)O)oc(=O)c(c2)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C
InChI	1/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
InChI_3D	1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
AuxInfo	1/0/N:10,14,15,16,17,11,1,7,12,2,3,4,8,6,5,13,9,18,19,20,23,22,21/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s12;;;;;s8s11s14s15;s13s16s17;d9;s5s9;s6s13;s19;s1;s2;s7;s10;s10;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;4.4354,-.3289,0;5.0324,.4839,0;-2.0156,.0011,0;-1.0243,-1.7359,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.9339,.5042,0;
Duplicates	DB02205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02205.sdf