CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181604 (97093)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey KNLHGXVYZRQSJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.7854

PSA 55.76

MR 66.5945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.02219

PM7_Total_Energy_ev -3062.06725

PM7_Electronic_Energy_ev -19546.24847

PM7_Dipole_Debye 8.20174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 251.45

PM7_COSMO_Volue_cubic_ang 270.94

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.228380901573753

OPENEYE_Name (3~{R})-4-hydroxy-5-methoxy-3-methyl-3~{H}-benzo[f]isobenzofuran-1-one

SMILES c1cc2cc3c(c(c2c(c1)OC)O)C(OC3=O)C

Canonical_SMILES COc1cccc2c1c(O)c1c(c2)C(=O)O[C@@H]1C

InChI 1/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3

InChI_3D 1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,12,5,7,9,8,6,10,11,17,15,18,16/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s4;d7;d3s6;d6s8;s7;s8;s12;;d11;s11s12;s10;s9s14;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s17;/rC:;.8679,-.4978,0;0,1.0057,0;2.6037,-.4989,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;.8679,1.5135,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;4.0249,2.2302,0;.0019,3.0135,0;4.7394,-1.2654,0;5.0234,.501,0;2.5999,2.5124,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6029,-.9989,0;4.8644,1.5664,0;3.568,2.027,0;3.8217,2.687,0;4.4817,2.4334,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;2.1665,2.7618,0;

Duplicates ChEBI181604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	KNLHGXVYZRQSJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.7854
PSA	55.76
MR	66.5945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.02219
PM7_Total_Energy_ev	-3062.06725
PM7_Electronic_Energy_ev	-19546.24847
PM7_Dipole_Debye	8.20174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	251.45
PM7_COSMO_Volue_cubic_ang	270.94
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.228380901573753
OPENEYE_Name	(3~{R})-4-hydroxy-5-methoxy-3-methyl-3~{H}-benzo[f]isobenzofuran-1-one
SMILES	c1cc2cc3c(c(c2c(c1)OC)O)C(OC3=O)C
Canonical_SMILES	COc1cccc2c1c(O)c1c(c2)C(=O)O[C@@H]1C
InChI	1/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3
InChI_3D	1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,12,5,7,9,8,6,10,11,17,15,18,16/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s4;d7;d3s6;d6s8;s7;s8;s12;;d11;s11s12;s10;s9s14;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s17;/rC:;.8679,-.4978,0;0,1.0057,0;2.6037,-.4989,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;.8679,1.5135,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;4.0249,2.2302,0;.0019,3.0135,0;4.7394,-1.2654,0;5.0234,.501,0;2.5999,2.5124,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6029,-.9989,0;4.8644,1.5664,0;3.568,2.027,0;3.8217,2.687,0;4.4817,2.4334,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;2.1665,2.7618,0;
Duplicates	ChEBI181604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181604.sdf