CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182464 (97567)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey KNZZAAGBIUZSNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

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 2.8

logP 2.9708

PSA 59.67

MR 74.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.46442

PM7_Total_Energy_ev -3237.94971

PM7_Electronic_Energy_ev -21686.79908

PM7_Dipole_Debye 6.96648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 280.57

PM7_COSMO_Volue_cubic_ang 314.16

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.021129849271065

OPENEYE_Name 3-(1,1-dimethylallyl)-8-hydroxy-7-methoxy-chromen-2-one

SMILES c1cc(c(c2c1cc(c(=O)o2)C(C=C)(C)C)O)OC

Canonical_SMILES C=CC(c1cc2ccc(c(c2oc1=O)O)OC)(C)C

InChI 1/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3

InChI_3D 1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3

AuxInfo 1/0/N:10,12,13,14,11,1,2,7,3,8,5,6,4,9,15,18,16,19,17/E:(2,3)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;d10;;;;s8s11s12s13;d9;s4s9;s6;s5s14;s1;s2;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8513,-2.385,0;5.854,-1.385,0;5.4916,-.018,0;4.487,-1.7473,0;-1.732,1.0005,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;6.2837,-2.6361,0;5.4176,-2.6338,0;6.2877,-1.1361,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;

Duplicates ChEBI182464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	KNZZAAGBIUZSNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
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	2.8
logP	2.9708
PSA	59.67
MR	74.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.46442
PM7_Total_Energy_ev	-3237.94971
PM7_Electronic_Energy_ev	-21686.79908
PM7_Dipole_Debye	6.96648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	280.57
PM7_COSMO_Volue_cubic_ang	314.16
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.021129849271065
OPENEYE_Name	3-(1,1-dimethylallyl)-8-hydroxy-7-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1cc(c(=O)o2)C(C=C)(C)C)O)OC
Canonical_SMILES	C=CC(c1cc2ccc(c(c2oc1=O)O)OC)(C)C
InChI	1/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3
InChI_3D	1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(18-4)12(16)13(9)19-14(10)17/h5-8,16H,1H2,2-4H3
AuxInfo	1/0/N:10,12,13,14,11,1,2,7,3,8,5,6,4,9,15,18,16,19,17/E:(2,3)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;d10;;;;s8s11s12s13;d9;s4s9;s6;s5s14;s1;s2;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8513,-2.385,0;5.854,-1.385,0;5.4916,-.018,0;4.487,-1.7473,0;-1.732,1.0005,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;6.2837,-2.6361,0;5.4176,-2.6338,0;6.2877,-1.1361,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;
Duplicates	ChEBI182464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182464.sdf