CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194913 (108100)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey MNALUTYMBUBKNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

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 1.82

logP 2.2142

PSA 26.3

MR 50.7875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.96604

PM7_Total_Energy_ev -2103.70602

PM7_Electronic_Energy_ev -11821.22197

PM7_Dipole_Debye 3.04538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 207.68

PM7_COSMO_Volue_cubic_ang 214.43

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.5512890407138875

OPENEYE_Name 6-methoxytetralin-1-one

SMILES c1cc(cc2c1C(=O)CCC2)OC

Canonical_SMILES COc1ccc2c(c1)CCCC2=O

InChI 1/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3

InChI_3D 1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3

AuxInfo 1/0/N:11,10,8,9,2,1,3,5,6,4,7,12,13/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;d7;s6s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.732,1.0007,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;

Duplicates ChEBI194913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	MNALUTYMBUBKNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
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	1.82
logP	2.2142
PSA	26.3
MR	50.7875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.96604
PM7_Total_Energy_ev	-2103.70602
PM7_Electronic_Energy_ev	-11821.22197
PM7_Dipole_Debye	3.04538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	207.68
PM7_COSMO_Volue_cubic_ang	214.43
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.5512890407138875
OPENEYE_Name	6-methoxytetralin-1-one
SMILES	c1cc(cc2c1C(=O)CCC2)OC
Canonical_SMILES	COc1ccc2c(c1)CCCC2=O
InChI	1/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
InChI_3D	1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
AuxInfo	1/0/N:11,10,8,9,2,1,3,5,6,4,7,12,13/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;d7;s6s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.732,1.0007,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;
Duplicates	ChEBI194913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194913.sdf