CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34447 (10961)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey RSWXAGBBPCRION-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.2636

PSA 37.3

MR 50.8333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.5456

PM7_Total_Energy_ev -2104.46908

PM7_Electronic_Energy_ev -11749.16424

PM7_Dipole_Debye 3.06025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 206.16

PM7_COSMO_Volue_cubic_ang 212.87

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.8237361340376363

OPENEYE_Name tetralin-6-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)CCCC2

Canonical_SMILES OC(=O)c1ccc2c(c1)CCCC2

InChI 1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)

AuxInfo 1/1/N:10,11,8,9,2,1,3,5,6,4,7,12,13/E:(12,13)/F:10,11,8,9,2,1,3,5,6,4,7,13,12/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s8;s9s10;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8704,2.5032,0;-1.732,1.0007,0;-.4327,-.2506,0;.8677,-.9978,0;.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;-2.1658,1.2494,0;

Duplicates ChEBI34447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	RSWXAGBBPCRION-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.2636
PSA	37.3
MR	50.8333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.5456
PM7_Total_Energy_ev	-2104.46908
PM7_Electronic_Energy_ev	-11749.16424
PM7_Dipole_Debye	3.06025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	206.16
PM7_COSMO_Volue_cubic_ang	212.87
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.8237361340376363
OPENEYE_Name	tetralin-6-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)CCCC2
Canonical_SMILES	OC(=O)c1ccc2c(c1)CCCC2
InChI	1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)
AuxInfo	1/1/N:10,11,8,9,2,1,3,5,6,4,7,12,13/E:(12,13)/F:10,11,8,9,2,1,3,5,6,4,7,13,12/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s8;s9s10;d7;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8704,2.5032,0;-1.732,1.0007,0;-.4327,-.2506,0;.8677,-.9978,0;.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;-2.1658,1.2494,0;
Duplicates	ChEBI34447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34447.sdf