CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195304 (108438)

Formula C₁₉H₂₀O₂

MW 280.37

InChIKey GYPPDNDDXCBVDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0586

PSA 29.46

MR 86.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.80709

PM7_Total_Energy_ev -3193.82647

PM7_Electronic_Energy_ev -24099.40995

PM7_Dipole_Debye 2.09921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 306.38

PM7_COSMO_Volue_cubic_ang 363.3

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.1455867850098618

OPENEYE_Name 3-methyl-8-(2-phenylethyl)-2,5-dihydro-1-benzoxepin-6-ol

SMILES c1ccc(cc1)CCc2cc3c(c(c2)O)CC=C(CO3)C

Canonical_SMILES CC1=CCc2c(OC1)cc(cc2O)CCc1ccccc1

InChI 1/C19H20O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h2-7,11-12,20H,8-10,13H2,1H3

InChI_3D 1S/C19H20O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h2-7,11-12,20H,8-10,13H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,13,18,19,15,7,6,16,14,9,10,8,12,11,21,20/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;d13;s8s13;s14;s14;s9;s10s18;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:8.2852,-3.0311,0;7.4185,-3.5299,0;8.2924,-2.031,0;6.5501,-3.0237,0;7.424,-1.5248,0;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;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;3.091,2.006,0;8.7172,-3.2829,0;7.4172,-4.0299,0;8.7268,-1.7835,0;6.1168,-3.2731,0;7.4275,-1.0248,0;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;2.6584,2.2566,0;

Duplicates ChEBI195304

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.sdf

Formula	C₁₉H₂₀O₂
MW	280.37
InChIKey	GYPPDNDDXCBVDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0586
PSA	29.46
MR	86.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.80709
PM7_Total_Energy_ev	-3193.82647
PM7_Electronic_Energy_ev	-24099.40995
PM7_Dipole_Debye	2.09921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	306.38
PM7_COSMO_Volue_cubic_ang	363.3
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.1455867850098618
OPENEYE_Name	3-methyl-8-(2-phenylethyl)-2,5-dihydro-1-benzoxepin-6-ol
SMILES	c1ccc(cc1)CCc2cc3c(c(c2)O)CC=C(CO3)C
Canonical_SMILES	CC1=CCc2c(OC1)cc(cc2O)CCc1ccccc1
InChI	1/C19H20O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h2-7,11-12,20H,8-10,13H2,1H3
InChI_3D	1S/C19H20O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h2-7,11-12,20H,8-10,13H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,13,18,19,15,7,6,16,14,9,10,8,12,11,21,20/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;d13;s8s13;s14;s14;s9;s10s18;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:8.2852,-3.0311,0;7.4185,-3.5299,0;8.2924,-2.031,0;6.5501,-3.0237,0;7.424,-1.5248,0;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;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;3.091,2.006,0;8.7172,-3.2829,0;7.4172,-4.0299,0;8.7268,-1.7835,0;6.1168,-3.2731,0;7.4275,-1.0248,0;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;2.6584,2.2566,0;
Duplicates	ChEBI195304
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195304.sdf