CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183556_s0 (98366)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey ZIUYOUXLVGUDFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.5581

PSA 79.9

MR 75.8496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.53752

PM7_Total_Energy_ev -3533.67515

PM7_Electronic_Energy_ev -23173.6302

PM7_Dipole_Debye 7.37323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 297.78

PM7_COSMO_Volue_cubic_ang 330.43

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.3385153846153846

OPENEYE_Name 6-[(~{E},3~{S})-3,4-dihydroxy-3-methyl-but-1-enyl]-7-methoxy-chromen-2-one

SMILES c1c2c(cc(c1C=CC(C)(CO)O)OC)oc(=O)cc2

Canonical_SMILES OC[C@](/C=C/c1cc2ccc(=O)oc2cc1OC)(O)C

InChI 1/C15H16O5/c1-15(18,9-16)6-5-11-7-10-3-4-14(17)20-13(10)8-12(11)19-2/h3-8,16,18H,9H2,1-2H3

InChI_3D 1S/C15H16O5/c1-15(18,9-16)6-5-11-7-10-3-4-14(17)20-13(10)8-12(11)19-2/h3-8,16,18H,9H2,1-2H3/b6-5+/t15-/m0/s1

AuxInfo 1/0/N:12,13,7,8,10,11,1,2,14,3,4,6,5,9,15,18,16,19,20,17/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;w10;;;;s11s12s14;d9;s5s9;s14;s15;s6s13;s1;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/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;-1.5143,-.8772,0;-1.5128,-1.8772,0;-2.8794,-1.5131,0;-.8705,2.5031,0;-1.8769,-3.2437,0;-2.3781,-2.3784,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.3756,-4.109,0;-3.2434,-2.8797,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.4467,-1.2625,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-2.3095,-3.4944,0;-1.4442,-2.9931,0;-1.625,-4.5424,0;-3.6768,-2.6303,0;

Duplicates ChEBI183556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	ZIUYOUXLVGUDFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.5581
PSA	79.9
MR	75.8496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.53752
PM7_Total_Energy_ev	-3533.67515
PM7_Electronic_Energy_ev	-23173.6302
PM7_Dipole_Debye	7.37323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	297.78
PM7_COSMO_Volue_cubic_ang	330.43
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.3385153846153846
OPENEYE_Name	6-[(~{E},3~{S})-3,4-dihydroxy-3-methyl-but-1-enyl]-7-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1C=CC(C)(CO)O)OC)oc(=O)cc2
Canonical_SMILES	OC[C@](/C=C/c1cc2ccc(=O)oc2cc1OC)(O)C
InChI	1/C15H16O5/c1-15(18,9-16)6-5-11-7-10-3-4-14(17)20-13(10)8-12(11)19-2/h3-8,16,18H,9H2,1-2H3
InChI_3D	1S/C15H16O5/c1-15(18,9-16)6-5-11-7-10-3-4-14(17)20-13(10)8-12(11)19-2/h3-8,16,18H,9H2,1-2H3/b6-5+/t15-/m0/s1
AuxInfo	1/0/N:12,13,7,8,10,11,1,2,14,3,4,6,5,9,15,18,16,19,20,17/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;w10;;;;s11s12s14;d9;s5s9;s14;s15;s6s13;s1;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/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;-1.5143,-.8772,0;-1.5128,-1.8772,0;-2.8794,-1.5131,0;-.8705,2.5031,0;-1.8769,-3.2437,0;-2.3781,-2.3784,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.3756,-4.109,0;-3.2434,-2.8797,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.4467,-1.2625,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-2.3095,-3.4944,0;-1.4442,-2.9931,0;-1.625,-4.5424,0;-3.6768,-2.6303,0;
Duplicates	ChEBI183556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183556_s0.sdf