CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194908 (108096)

Formula C₁₀H₁₂O

MW 148.2

InChIKey XHMLXYGITDAGDN-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 1.81

logP 2.1893

PSA 20.23

MR 46.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.17041

PM7_Total_Energy_ev -1685.91013

PM7_Electronic_Energy_ev -9303.82954

PM7_Dipole_Debye 1.08202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 186.32

PM7_COSMO_Volue_cubic_ang 190.19

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.0371954324533306

OPENEYE_Name 7-methylindan-4-ol

SMILES c1cc(c2c(c1C)CCC2)O

Canonical_SMILES Cc1ccc(c2c1CCC2)O

InChI 1/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3

InChI_3D 1S/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3

AuxInfo 1/0/N:10,9,7,8,1,2,5,3,4,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7s8;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;1.3003,-2.7539,0;

Duplicates ChEBI194908

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	XHMLXYGITDAGDN-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	1.81
logP	2.1893
PSA	20.23
MR	46.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.17041
PM7_Total_Energy_ev	-1685.91013
PM7_Electronic_Energy_ev	-9303.82954
PM7_Dipole_Debye	1.08202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	186.32
PM7_COSMO_Volue_cubic_ang	190.19
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.0371954324533306
OPENEYE_Name	7-methylindan-4-ol
SMILES	c1cc(c2c(c1C)CCC2)O
Canonical_SMILES	Cc1ccc(c2c1CCC2)O
InChI	1/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3
InChI_3D	1S/C10H12O/c1-7-5-6-10(11)9-4-2-3-8(7)9/h5-6,11H,2-4H2,1H3
AuxInfo	1/0/N:10,9,7,8,1,2,5,3,4,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7s8;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;1.3003,-2.7539,0;
Duplicates	ChEBI194908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194908.sdf