CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15579 (12522)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey GVKKJJOMQCNPGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

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 3.22

logP 3.4433

PSA 43.37

MR 85.1345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.20942

PM7_Total_Energy_ev -3489.1976

PM7_Electronic_Energy_ev -26766.99193

PM7_Dipole_Debye 5.03072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 305.55

PM7_COSMO_Volue_cubic_ang 355.51

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.6506594291212315

OPENEYE_Name (1~{R})-1,6,6-trimethyl-2,7,8,9-tetrahydro-1~{H}-naphtho[1,2-g]benzofuran-10,11-dione

SMILES c1cc2c(c3c1C4=C(C(=O)C3=O)C(CO4)C)CCCC2(C)C

Canonical_SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

InChI 1/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3

InChI_3D 1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:17,18,19,12,11,1,2,13,14,15,6,3,5,9,4,10,8,7,16,21,20,22/E:(2,3)/rA:42cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;s8s9;s6;s11;s12;;s9s14;s5s13;s15;s16;s16;d8;d10;s7s14;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;4.3477,1.5084,0;2.5967,2.5196,0;4.349,2.5184,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;;6.0928,2.5162,0;5.2187,3.0279,0;.8679,-.4977,0;4.5742,3.7925,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;3.9075,-.2483,0;2.6036,-.9989,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;6.2659,2.9853,0;6.585,2.428,0;5.5408,3.4103,0;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;

Duplicates DB15579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	GVKKJJOMQCNPGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
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	3.22
logP	3.4433
PSA	43.37
MR	85.1345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.20942
PM7_Total_Energy_ev	-3489.1976
PM7_Electronic_Energy_ev	-26766.99193
PM7_Dipole_Debye	5.03072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	305.55
PM7_COSMO_Volue_cubic_ang	355.51
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.6506594291212315
OPENEYE_Name	(1~{R})-1,6,6-trimethyl-2,7,8,9-tetrahydro-1~{H}-naphtho[1,2-g]benzofuran-10,11-dione
SMILES	c1cc2c(c3c1C4=C(C(=O)C3=O)C(CO4)C)CCCC2(C)C
Canonical_SMILES	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI	1/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3
InChI_3D	1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:17,18,19,12,11,1,2,13,14,15,6,3,5,9,4,10,8,7,16,21,20,22/E:(2,3)/rA:42cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;d7;s8s9;s6;s11;s12;;s9s14;s5s13;s15;s16;s16;d8;d10;s7s14;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4748,.0023,0;2.6037,-.4989,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;4.3477,1.5084,0;2.5967,2.5196,0;4.349,2.5184,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;;6.0928,2.5162,0;5.2187,3.0279,0;.8679,-.4977,0;4.5742,3.7925,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;3.9075,-.2483,0;2.6036,-.9989,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;6.2659,2.9853,0;6.585,2.428,0;5.5408,3.4103,0;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;
Duplicates	DB15579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15579.sdf