CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188449 (2530429)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey XGZPZEWXJIKIIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.2879

PSA 26.3

MR 50.3685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.70424

PM7_Total_Energy_ev -2103.68301

PM7_Electronic_Energy_ev -12267.24473

PM7_Dipole_Debye 2.07916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 202.69

PM7_COSMO_Volue_cubic_ang 217.29

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.815028376844495

OPENEYE_Name 3,3-dimethylchroman-4-one

SMILES c1ccc2c(c1)C(=O)C(CO2)(C)C

Canonical_SMILES O=C1c2ccccc2OCC1(C)C

InChI 1/C11H12O2/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,7H2,1-2H3

InChI_3D 1S/C11H12O2/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,8,5,6,7,9,12,13/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7s8;s9;s9;d7;s6s8;s1;s2;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;3.3448,-1.1139,0;4.2856,-.7748,0;3.9847,-1.4147,0;

Duplicates CHEMBL5188449

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	XGZPZEWXJIKIIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.2879
PSA	26.3
MR	50.3685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.70424
PM7_Total_Energy_ev	-2103.68301
PM7_Electronic_Energy_ev	-12267.24473
PM7_Dipole_Debye	2.07916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	202.69
PM7_COSMO_Volue_cubic_ang	217.29
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.815028376844495
OPENEYE_Name	3,3-dimethylchroman-4-one
SMILES	c1ccc2c(c1)C(=O)C(CO2)(C)C
Canonical_SMILES	O=C1c2ccccc2OCC1(C)C
InChI	1/C11H12O2/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,7H2,1-2H3
InChI_3D	1S/C11H12O2/c1-11(2)7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,8,5,6,7,9,12,13/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7s8;s9;s9;d7;s6s8;s1;s2;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;3.3448,-1.1139,0;4.2856,-.7748,0;3.9847,-1.4147,0;
Duplicates	CHEMBL5188449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188449.sdf