CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193697 (107008)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey KKXKJOBVUSXAFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.5807

PSA 26.3

MR 45.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.6712

PM7_Total_Energy_ev -1953.43456

PM7_Electronic_Energy_ev -10512.86703

PM7_Dipole_Debye 2.98887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 187.7

PM7_COSMO_Volue_cubic_ang 194.47

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 2.433806925072981

OPENEYE_Name 4,5-dihydro-1-benzoxepin-3-one

SMILES c1ccc2c(c1)CCC(=O)CO2

Canonical_SMILES O=C1COc2c(CC1)cccc2

InChI 1/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2

InChI_3D 1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2

AuxInfo 1/0/N:1,2,3,4,8,9,10,5,7,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;.4384,.9159,0;.436,-.9143,0;-1,.0007,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;

Duplicates ChEBI193697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	KKXKJOBVUSXAFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.5807
PSA	26.3
MR	45.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.6712
PM7_Total_Energy_ev	-1953.43456
PM7_Electronic_Energy_ev	-10512.86703
PM7_Dipole_Debye	2.98887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	187.7
PM7_COSMO_Volue_cubic_ang	194.47
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	2.433806925072981
OPENEYE_Name	4,5-dihydro-1-benzoxepin-3-one
SMILES	c1ccc2c(c1)CCC(=O)CO2
Canonical_SMILES	O=C1COc2c(CC1)cccc2
InChI	1/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2
InChI_3D	1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2
AuxInfo	1/0/N:1,2,3,4,8,9,10,5,7,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;;1.429,1.1418,0;.4384,.9159,0;.436,-.9143,0;-1,.0007,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;
Duplicates	ChEBI193697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193697.sdf