CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180839_s0 (96620)

Formula C₁₃H₁₆O₂

MW 204.27

InChIKey ICIIMFRGWJJFIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.9241

PSA 29.46

MR 61.4978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.57923

PM7_Total_Energy_ev -2403.36003

PM7_Electronic_Energy_ev -15095.92855

PM7_Dipole_Debye 1.15989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 244.35

PM7_COSMO_Volue_cubic_ang 262.74

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.28894790293589

OPENEYE_Name (1~{S})-1-(2,2-dimethylchromen-6-yl)ethanol

SMILES c1cc2c(cc1C(C)O)C=CC(O2)(C)C

Canonical_SMILES C[C@@H](c1ccc2c(c1)C=CC(O2)(C)C)O

InChI 1/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3

InChI_3D 1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:12,10,11,1,2,7,8,3,13,5,4,6,9,15,14/E:(2,3)/rA:31cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s9;s9;;s5s12;s6s9;s13;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6052,1.5109,0;-1.3666,.3641,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-.6147,-.9339,0;-1.8666,.3633,0;

Duplicates ChEBI180839_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.sdf

Formula	C₁₃H₁₆O₂
MW	204.27
InChIKey	ICIIMFRGWJJFIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.9241
PSA	29.46
MR	61.4978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.57923
PM7_Total_Energy_ev	-2403.36003
PM7_Electronic_Energy_ev	-15095.92855
PM7_Dipole_Debye	1.15989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	244.35
PM7_COSMO_Volue_cubic_ang	262.74
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.28894790293589
OPENEYE_Name	(1~{S})-1-(2,2-dimethylchromen-6-yl)ethanol
SMILES	c1cc2c(cc1C(C)O)C=CC(O2)(C)C
Canonical_SMILES	C[C@@H](c1ccc2c(c1)C=CC(O2)(C)C)O
InChI	1/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3
InChI_3D	1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:12,10,11,1,2,7,8,3,13,5,4,6,9,15,14/E:(2,3)/rA:31cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s9;s9;;s5s12;s6s9;s13;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6052,1.5109,0;-1.3666,.3641,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-.6147,-.9339,0;-1.8666,.3633,0;
Duplicates	ChEBI180839_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180839_s0.sdf