CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190718 (104622)

Formula C₁₃H₁₂O₄

MW 232.24

InChIKey VBTWQHXFUGWJKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

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 1.37

logP 2.4241

PSA 59.67

MR 65.456

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.1604

PM7_Total_Energy_ev -2938.67961

PM7_Electronic_Energy_ev -17221.41377

PM7_Dipole_Debye 5.17607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 259.56

PM7_COSMO_Volue_cubic_ang 269.9

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.117515094810379

OPENEYE_Name 3-hydroxy-6-[(~{E})-2-methoxyvinyl]-7-methyl-chromen-2-one

SMILES c1c2c(cc(c1C=COC)C)oc(=O)c(c2)O

Canonical_SMILES CO/C=C/c1cc2cc(O)c(=O)oc2cc1C

InChI 1/C13H12O4/c1-8-5-12-10(6-9(8)3-4-16-2)7-11(14)13(15)17-12/h3-7,14H,1-2H3

InChI_3D 1S/C13H12O4/c1-8-5-12-10(6-9(8)3-4-16-2)7-11(14)13(15)17-12/h3-7,14H,1-2H3/b4-3+

AuxInfo 1/0/N:12,13,10,11,2,1,7,5,4,3,8,6,9,16,14,17,15/rA:29nCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;s5;;d9;s6s9;s8;s11s13;s1;s2;s7;s10;s11;s12;s12;s12;s13;s13;s13;s16;/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;-.8653,-.5013,0;-.8639,-1.5013,0;-1.5182,1.8762,0;-1.7277,-3.0025,0;4.3446,1.5014,0;2.6052,1.5109,0;4.3408,-.5059,0;-1.7292,-2.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-1.2695,2.3099,0;-1.7669,1.4424,0;-1.9519,2.1249,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;4.7745,-.2571,0;

Duplicates ChEBI190718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.sdf

Formula	C₁₃H₁₂O₄
MW	232.24
InChIKey	VBTWQHXFUGWJKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
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	1.37
logP	2.4241
PSA	59.67
MR	65.456
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.1604
PM7_Total_Energy_ev	-2938.67961
PM7_Electronic_Energy_ev	-17221.41377
PM7_Dipole_Debye	5.17607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	259.56
PM7_COSMO_Volue_cubic_ang	269.9
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.117515094810379
OPENEYE_Name	3-hydroxy-6-[(~{E})-2-methoxyvinyl]-7-methyl-chromen-2-one
SMILES	c1c2c(cc(c1C=COC)C)oc(=O)c(c2)O
Canonical_SMILES	CO/C=C/c1cc2cc(O)c(=O)oc2cc1C
InChI	1/C13H12O4/c1-8-5-12-10(6-9(8)3-4-16-2)7-11(14)13(15)17-12/h3-7,14H,1-2H3
InChI_3D	1S/C13H12O4/c1-8-5-12-10(6-9(8)3-4-16-2)7-11(14)13(15)17-12/h3-7,14H,1-2H3/b4-3+
AuxInfo	1/0/N:12,13,10,11,2,1,7,5,4,3,8,6,9,16,14,17,15/rA:29nCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;s5;;d9;s6s9;s8;s11s13;s1;s2;s7;s10;s11;s12;s12;s12;s13;s13;s13;s16;/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;-.8653,-.5013,0;-.8639,-1.5013,0;-1.5182,1.8762,0;-1.7277,-3.0025,0;4.3446,1.5014,0;2.6052,1.5109,0;4.3408,-.5059,0;-1.7292,-2.0025,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-1.2695,2.3099,0;-1.7669,1.4424,0;-1.9519,2.1249,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;4.7745,-.2571,0;
Duplicates	ChEBI190718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190718.sdf