CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192855 (106366)

Formula C₁₅H₂₀O

MW 216.32

InChIKey SVNPNOPENVFTBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 3.18

logP 4.2576

PSA 20.23

MR 69.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.73835

PM7_Total_Energy_ev -2408.23225

PM7_Electronic_Energy_ev -16525.12412

PM7_Dipole_Debye 1.72032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 271.21

PM7_COSMO_Volue_cubic_ang 295.75

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 1.9119143041961975

OPENEYE_Name (1~{S},3~{R})-3,6-dimethyl-1-(2-methylprop-1-enyl)indan-5-ol

SMILES c1c2c(cc(c1C)O)C(CC2C=C(C)C)C

Canonical_SMILES CC(=C[C@@H]1C[C@H](c2c1cc(C)c(c2)O)C)C

InChI 1/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3

InChI_3D 1S/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3/t10-,12-/m1/s1

AuxInfo 1/0/N:13,14,15,12,7,9,1,2,8,11,5,10,4,3,6,16/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3s7s9;s4s9;s5;s8;s8;s11;s6;s1;s2;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;2.2871,1.2246,0;2.875,2.0335,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;2.4683,2.9471,0;3.8695,1.9289,0;2.287,-2.2319,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;1.7899,1.2769,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,.561,0;3.1268,-1.5684,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;2.0116,2.7438,0;2.9251,3.1505,0;2.265,3.4039,0;3.9218,2.4262,0;3.8172,1.4317,0;4.3668,1.8766,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.8646,-2.007,0;

Duplicates ChEBI192855

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	SVNPNOPENVFTBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	3.18
logP	4.2576
PSA	20.23
MR	69.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.73835
PM7_Total_Energy_ev	-2408.23225
PM7_Electronic_Energy_ev	-16525.12412
PM7_Dipole_Debye	1.72032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	271.21
PM7_COSMO_Volue_cubic_ang	295.75
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	1.9119143041961975
OPENEYE_Name	(1~{S},3~{R})-3,6-dimethyl-1-(2-methylprop-1-enyl)indan-5-ol
SMILES	c1c2c(cc(c1C)O)C(CC2C=C(C)C)C
Canonical_SMILES	CC(=C[C@@H]1C[C@H](c2c1cc(C)c(c2)O)C)C
InChI	1/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3
InChI_3D	1S/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,6H2,1-4H3/t10-,12-/m1/s1
AuxInfo	1/0/N:13,14,15,12,7,9,1,2,8,11,5,10,4,3,6,16/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3s7s9;s4s9;s5;s8;s8;s11;s6;s1;s2;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;2.2871,1.2246,0;2.875,2.0335,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;2.4683,2.9471,0;3.8695,1.9289,0;2.287,-2.2319,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;1.7899,1.2769,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,.561,0;3.1268,-1.5684,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;2.0116,2.7438,0;2.9251,3.1505,0;2.265,3.4039,0;3.9218,2.4262,0;3.8172,1.4317,0;4.3668,1.8766,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.8646,-2.007,0;
Duplicates	ChEBI192855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192855.sdf