CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181545_s0 (97065)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey YTDNHMHONBWCBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.8176

PSA 51.97

MR 71.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62669

PM7_Total_Energy_ev -3209.75729

PM7_Electronic_Energy_ev -21321.71577

PM7_Dipole_Debye 4.49633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 275.94

PM7_COSMO_Volue_cubic_ang 311.82

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.527431630729351

OPENEYE_Name 8-[(2~{R},3~{R})-3-isopropenyloxiran-2-yl]-7-methoxy-chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)C3C(O3)C(=C)C)OC

Canonical_SMILES COc1ccc2c(c1[C@H]1O[C@@H]1C(=C)C)oc(=O)cc2

InChI 1/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3

InChI_3D 1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1

AuxInfo 1/0/N:10,14,15,1,7,2,8,11,3,6,9,4,13,5,12,16,19,17,18/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s4;s11s12;s11;;d9;s5s9;s12s13;s6s15;s1;s2;s7;s8;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.5842,3.4362,0;2.7186,3.9368,0;.8674,3.2638,0;1.8522,3.4374,0;2.7193,4.9368,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;1.209,4.2056,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.0174,3.6858,0;3.5839,2.9362,0;.3749,3.3503,0;2.023,2.9675,0;2.2193,4.9372,0;3.2193,4.9364,0;2.7197,5.4368,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;

Duplicates ChEBI181545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	YTDNHMHONBWCBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.8176
PSA	51.97
MR	71.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62669
PM7_Total_Energy_ev	-3209.75729
PM7_Electronic_Energy_ev	-21321.71577
PM7_Dipole_Debye	4.49633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	275.94
PM7_COSMO_Volue_cubic_ang	311.82
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.527431630729351
OPENEYE_Name	8-[(2~{R},3~{R})-3-isopropenyloxiran-2-yl]-7-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)C3C(O3)C(=C)C)OC
Canonical_SMILES	COc1ccc2c(c1[C@H]1O[C@@H]1C(=C)C)oc(=O)cc2
InChI	1/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3
InChI_3D	1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1
AuxInfo	1/0/N:10,14,15,1,7,2,8,11,3,6,9,4,13,5,12,16,19,17,18/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s4;s11s12;s11;;d9;s5s9;s12s13;s6s15;s1;s2;s7;s8;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.5842,3.4362,0;2.7186,3.9368,0;.8674,3.2638,0;1.8522,3.4374,0;2.7193,4.9368,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;1.209,4.2056,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.0174,3.6858,0;3.5839,2.9362,0;.3749,3.3503,0;2.023,2.9675,0;2.2193,4.9372,0;3.2193,4.9364,0;2.7197,5.4368,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;
Duplicates	ChEBI181545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181545_s0.sdf