CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195303 (108437)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey TVVIOELGHGBQLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.7642

PSA 49.69

MR 88.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.77912

PM7_Total_Energy_ev -3489.17239

PM7_Electronic_Energy_ev -26543.36002

PM7_Dipole_Debye 2.49069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 309.66

PM7_COSMO_Volue_cubic_ang 373.83

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.201331790642881

OPENEYE_Name 8-[2-(2-hydroxyphenyl)ethyl]-3-methyl-2,5-dihydro-1-benzoxepin-6-ol

SMILES c1ccc(c(c1)CCc2cc3c(c(c2)O)CC=C(CO3)C)O

Canonical_SMILES CC1=CCc2c(OC1)cc(cc2O)CCc1ccccc1O

InChI 1/C19H20O3/c1-13-6-9-16-18(21)10-14(11-19(16)22-12-13)7-8-15-4-2-3-5-17(15)20/h2-6,10-11,20-21H,7-9,12H2,1H3

InChI_3D 1S/C19H20O3/c1-13-6-9-16-18(21)10-14(11-19(16)22-12-13)7-8-15-4-2-3-5-17(15)20/h2-6,10-11,20-21H,7-9,12H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,13,19,18,15,6,5,16,14,9,8,7,11,12,10,21,22,20/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d4s8;d6s7;;d13;s7s13;s14;s14;s8;s9s18;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:8.2836,-2.0206,0;8.2852,-3.0207,0;7.4196,-1.517,0;7.414,-3.5222,0;3.0837,-1.0052,0;3.9596,.4979,0;2.222,.5029,0;6.5484,-2.0185,0;3.9567,-.5076,0;2.2192,-.5026,0;6.5412,-3.0236,0;3.0895,1.006,0;.4384,.9159,0;;1.429,1.1418,0;.436,-.9143,0;-1,.0007,0;5.6845,-1.5149,0;4.8206,-1.0112,0;1.4241,-1.1362,0;5.6746,-3.5226,0;3.091,2.006,0;8.7169,-1.7712,0;8.7183,-3.2706,0;7.421,-1.017,0;7.4149,-4.0222,0;3.0816,-1.5052,0;4.3936,.7462,0;.1262,1.3065,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;5.4327,-1.9468,0;5.9363,-1.0829,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.674,-4.0226,0;2.6584,2.2566,0;

Duplicates ChEBI195303

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	TVVIOELGHGBQLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.7642
PSA	49.69
MR	88.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.77912
PM7_Total_Energy_ev	-3489.17239
PM7_Electronic_Energy_ev	-26543.36002
PM7_Dipole_Debye	2.49069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	309.66
PM7_COSMO_Volue_cubic_ang	373.83
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.201331790642881
OPENEYE_Name	8-[2-(2-hydroxyphenyl)ethyl]-3-methyl-2,5-dihydro-1-benzoxepin-6-ol
SMILES	c1ccc(c(c1)CCc2cc3c(c(c2)O)CC=C(CO3)C)O
Canonical_SMILES	CC1=CCc2c(OC1)cc(cc2O)CCc1ccccc1O
InChI	1/C19H20O3/c1-13-6-9-16-18(21)10-14(11-19(16)22-12-13)7-8-15-4-2-3-5-17(15)20/h2-6,10-11,20-21H,7-9,12H2,1H3
InChI_3D	1S/C19H20O3/c1-13-6-9-16-18(21)10-14(11-19(16)22-12-13)7-8-15-4-2-3-5-17(15)20/h2-6,10-11,20-21H,7-9,12H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,13,19,18,15,6,5,16,14,9,8,7,11,12,10,21,22,20/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d4s8;d6s7;;d13;s7s13;s14;s14;s8;s9s18;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:8.2836,-2.0206,0;8.2852,-3.0207,0;7.4196,-1.517,0;7.414,-3.5222,0;3.0837,-1.0052,0;3.9596,.4979,0;2.222,.5029,0;6.5484,-2.0185,0;3.9567,-.5076,0;2.2192,-.5026,0;6.5412,-3.0236,0;3.0895,1.006,0;.4384,.9159,0;;1.429,1.1418,0;.436,-.9143,0;-1,.0007,0;5.6845,-1.5149,0;4.8206,-1.0112,0;1.4241,-1.1362,0;5.6746,-3.5226,0;3.091,2.006,0;8.7169,-1.7712,0;8.7183,-3.2706,0;7.421,-1.017,0;7.4149,-4.0222,0;3.0816,-1.5052,0;4.3936,.7462,0;.1262,1.3065,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;5.4327,-1.9468,0;5.9363,-1.0829,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.674,-4.0226,0;2.6584,2.2566,0;
Duplicates	ChEBI195303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195303.sdf