CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16697_s0 (5824)

Formula C₉H₁₀O

MW 134.18

InChIKey YIAPLDFPUUJILH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.6662

PSA 20.23

MR 40.2288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.94196

PM7_Total_Energy_ev -1535.61169

PM7_Electronic_Energy_ev -7893.43267

PM7_Dipole_Debye 2.19102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 169.79

PM7_COSMO_Volue_cubic_ang 169.37

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 2.1738101750547045

OPENEYE_Name (1~{R})-indan-1-ol

SMILES c1ccc2c(c1)CCC2O

Canonical_SMILES O[C@@H]1CCc2c1cccc2

InChI 1/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2

InChI_3D 1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10/rA:20cCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.2093,-2.1935,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;4.2093,-2.6935,0;

Duplicates ChEBI16697_s0;ChEBI156384

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	YIAPLDFPUUJILH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.6662
PSA	20.23
MR	40.2288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.94196
PM7_Total_Energy_ev	-1535.61169
PM7_Electronic_Energy_ev	-7893.43267
PM7_Dipole_Debye	2.19102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	169.79
PM7_COSMO_Volue_cubic_ang	169.37
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	2.1738101750547045
OPENEYE_Name	(1~{R})-indan-1-ol
SMILES	c1ccc2c(c1)CCC2O
Canonical_SMILES	O[C@@H]1CCc2c1cccc2
InChI	1/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
InChI_3D	1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10/rA:20cCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.2093,-2.1935,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;2.4904,-1.7752,0;4.2093,-2.6935,0;
Duplicates	ChEBI16697_s0;ChEBI156384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16697_s0.sdf