CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4936 (2063)

Formula C₁₃H₁₄O₃

MW 218.25

InChIKey SVUVYHFYZBCYRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

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 2.4

logP 2.779

PSA 46.53

MR 62.7805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.887

PM7_Total_Energy_ev -2671.73776

PM7_Electronic_Energy_ev -16498.15059

PM7_Dipole_Debye 4.47869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 246.08

PM7_COSMO_Volue_cubic_ang 264.71

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.55645542681485

OPENEYE_Name 1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone

SMILES c1c2c(cc(c1C(=O)C)O)OC(C=C2)(C)C

Canonical_SMILES CC(=O)c1cc2C=CC(Oc2cc1O)(C)C

InChI 1/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3

InChI_3D 1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3

AuxInfo 1/0/N:11,12,13,7,8,1,2,9,3,4,6,5,10,14,16,15/E:(2,3)/rA:30nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;s8;s9;s10;s10;d9;s5s10;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/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;-.8653,-.5013,0;3.4774,1.0034,0;-1.732,-.0025,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.869,2.0031,0;

Duplicates ChEBI4936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.sdf

Formula	C₁₃H₁₄O₃
MW	218.25
InChIKey	SVUVYHFYZBCYRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
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	2.4
logP	2.779
PSA	46.53
MR	62.7805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.887
PM7_Total_Energy_ev	-2671.73776
PM7_Electronic_Energy_ev	-16498.15059
PM7_Dipole_Debye	4.47869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	246.08
PM7_COSMO_Volue_cubic_ang	264.71
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.55645542681485
OPENEYE_Name	1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone
SMILES	c1c2c(cc(c1C(=O)C)O)OC(C=C2)(C)C
Canonical_SMILES	CC(=O)c1cc2C=CC(Oc2cc1O)(C)C
InChI	1/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
InChI_3D	1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
AuxInfo	1/0/N:11,12,13,7,8,1,2,9,3,4,6,5,10,14,16,15/E:(2,3)/rA:30nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;s8;s9;s10;s10;d9;s5s10;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/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;-.8653,-.5013,0;3.4774,1.0034,0;-1.732,-.0025,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.869,2.0031,0;
Duplicates	ChEBI4936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4936.sdf