CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191532 (105323)

Formula C₁₂H₁₂O₂

MW 188.23

InChIKey KAFSSZHADPCOBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

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 2.61

logP 2.7182

PSA 30.21

MR 57.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.69024

PM7_Total_Energy_ev -2226.5935

PM7_Electronic_Energy_ev -12955.17517

PM7_Dipole_Debye 5.21658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 219.51

PM7_COSMO_Volue_cubic_ang 229.83

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.978790578854105

OPENEYE_Name 3,4,7-trimethylchromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)C)C)C

Canonical_SMILES Cc1ccc2c(c1)oc(=O)c(c2C)C

InChI 1/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3

InChI_3D 1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3

AuxInfo 1/0/N:10,11,12,2,1,3,5,7,8,4,6,9,13,14/rA:26nCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;s5;s7;s8;d9;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;2.5999,-1.5032,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;

Duplicates ChEBI191532

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.sdf

Formula	C₁₂H₁₂O₂
MW	188.23
InChIKey	KAFSSZHADPCOBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
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	2.61
logP	2.7182
PSA	30.21
MR	57.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.69024
PM7_Total_Energy_ev	-2226.5935
PM7_Electronic_Energy_ev	-12955.17517
PM7_Dipole_Debye	5.21658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	219.51
PM7_COSMO_Volue_cubic_ang	229.83
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.978790578854105
OPENEYE_Name	3,4,7-trimethylchromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)C)C)C
Canonical_SMILES	Cc1ccc2c(c1)oc(=O)c(c2C)C
InChI	1/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
InChI_3D	1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
AuxInfo	1/0/N:10,11,12,2,1,3,5,7,8,4,6,9,13,14/rA:26nCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;s5;s7;s8;d9;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8675,1.5031,0;2.5999,-1.5032,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;
Duplicates	ChEBI191532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191532.sdf