CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183588 (98392)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey MZBAWTYBJIIUQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.9622

PSA 50.44

MR 68.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.02024

PM7_Total_Energy_ev -2793.5091

PM7_Electronic_Energy_ev -17749.02419

PM7_Dipole_Debye 5.71169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 253.54

PM7_COSMO_Volue_cubic_ang 284.44

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.1264798103304305

OPENEYE_Name 3-(1,1-dimethylallyl)-7-hydroxy-chromen-2-one

SMILES c1cc(cc2c1cc(c(=O)o2)C(C=C)(C)C)O

Canonical_SMILES C=CC(c1cc2ccc(cc2oc1=O)O)(C)C

InChI 1/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3

InChI_3D 1S/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3

AuxInfo 1/0/N:10,12,13,11,1,2,7,3,4,6,8,5,9,14,17,15,16/E:(2,3)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;;s8s11s12s13;d9;s5s9;s6;s1;s2;s3;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s17;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.7213,-.8873,0;5.854,-1.385,0;5.4916,-.018,0;4.487,-1.7473,0;4.9893,-.8826,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;6.7227,-.3873,0;7.1537,-1.1384,0;5.8526,-1.885,0;5.0593,.2332,0;5.924,-.2691,0;5.7428,.4144,0;4.9193,-1.9985,0;4.0546,-1.4962,0;4.2358,-2.1797,0;-1.2998,1.2518,0;

Duplicates ChEBI183588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	MZBAWTYBJIIUQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.9622
PSA	50.44
MR	68.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.02024
PM7_Total_Energy_ev	-2793.5091
PM7_Electronic_Energy_ev	-17749.02419
PM7_Dipole_Debye	5.71169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	253.54
PM7_COSMO_Volue_cubic_ang	284.44
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.1264798103304305
OPENEYE_Name	3-(1,1-dimethylallyl)-7-hydroxy-chromen-2-one
SMILES	c1cc(cc2c1cc(c(=O)o2)C(C=C)(C)C)O
Canonical_SMILES	C=CC(c1cc2ccc(cc2oc1=O)O)(C)C
InChI	1/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
InChI_3D	1S/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
AuxInfo	1/0/N:10,12,13,11,1,2,7,3,4,6,8,5,9,14,17,15,16/E:(2,3)/rA:31nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;d10;;;s8s11s12s13;d9;s5s9;s6;s1;s2;s3;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s17;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.7213,-.8873,0;5.854,-1.385,0;5.4916,-.018,0;4.487,-1.7473,0;4.9893,-.8826,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;6.7227,-.3873,0;7.1537,-1.1384,0;5.8526,-1.885,0;5.0593,.2332,0;5.924,-.2691,0;5.7428,.4144,0;4.9193,-1.9985,0;4.0546,-1.4962,0;4.2358,-2.1797,0;-1.2998,1.2518,0;
Duplicates	ChEBI183588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183588.sdf