CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34448 (10962)

Formula C₁₀H₁₂O

MW 148.2

InChIKey UMKXSOXZAXIOPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.271

PSA 20.23

MR 45.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.39494

PM7_Total_Energy_ev -1686.01225

PM7_Electronic_Energy_ev -9213.76473

PM7_Dipole_Debye 2.19823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 184.17

PM7_COSMO_Volue_cubic_ang 187.02

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.077616618481041

OPENEYE_Name tetralin-6-ol

SMILES c1cc(cc2c1CCCC2)O

Canonical_SMILES Oc1ccc2c(c1)CCCC2

InChI 1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2

InChI_3D 1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2

AuxInfo 1/0/N:9,10,7,8,1,2,3,4,5,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;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;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;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;-1.2998,1.2519,0;

Duplicates ChEBI34448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	UMKXSOXZAXIOPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.271
PSA	20.23
MR	45.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.39494
PM7_Total_Energy_ev	-1686.01225
PM7_Electronic_Energy_ev	-9213.76473
PM7_Dipole_Debye	2.19823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	184.17
PM7_COSMO_Volue_cubic_ang	187.02
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.077616618481041
OPENEYE_Name	tetralin-6-ol
SMILES	c1cc(cc2c1CCCC2)O
Canonical_SMILES	Oc1ccc2c(c1)CCCC2
InChI	1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
InChI_3D	1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
AuxInfo	1/0/N:9,10,7,8,1,2,3,4,5,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;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;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;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;-1.2998,1.2519,0;
Duplicates	ChEBI34448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34448.sdf