CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184218 (98945)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey SHBLUYDDXWADNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.5764

PSA 29.46

MR 52.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.60312

PM7_Total_Energy_ev -2103.54573

PM7_Electronic_Energy_ev -12090.95499

PM7_Dipole_Debye 0.34675

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 206.95

PM7_COSMO_Volue_cubic_ang 217.68

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.3533036152318654

OPENEYE_Name 2,2-dimethylchromen-5-ol

SMILES c1cc2c(c(c1)O)C=CC(O2)(C)C

Canonical_SMILES CC1(C)C=Cc2c(O1)cccc2O

InChI 1/C11H12O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7,12H,1-2H3

InChI_3D 1S/C11H12O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7,12H,1-2H3

AuxInfo 1/0/N:10,11,1,3,2,7,8,4,6,5,9,13,12/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;s5s9;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;2.6052,1.5109,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;

Duplicates ChEBI184218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	SHBLUYDDXWADNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.5764
PSA	29.46
MR	52.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.60312
PM7_Total_Energy_ev	-2103.54573
PM7_Electronic_Energy_ev	-12090.95499
PM7_Dipole_Debye	0.34675
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	206.95
PM7_COSMO_Volue_cubic_ang	217.68
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.3533036152318654
OPENEYE_Name	2,2-dimethylchromen-5-ol
SMILES	c1cc2c(c(c1)O)C=CC(O2)(C)C
Canonical_SMILES	CC1(C)C=Cc2c(O1)cccc2O
InChI	1/C11H12O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7,12H,1-2H3
InChI_3D	1S/C11H12O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7,12H,1-2H3
AuxInfo	1/0/N:10,11,1,3,2,7,8,4,6,5,9,13,12/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s9;s9;s5s9;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;2.6052,1.5109,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;
Duplicates	ChEBI184218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184218.sdf