CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189229 (103476)

Formula C₁₈H₁₄O₅

MW 310.31

InChIKey XGCZMWGDBJLFPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.9156

PSA 76.74

MR 86.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.55714

PM7_Total_Energy_ev -3875.16764

PM7_Electronic_Energy_ev -27012.60073

PM7_Dipole_Debye 5.60399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 317.61

PM7_COSMO_Volue_cubic_ang 351.65

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.1585438875305623

OPENEYE_Name 2-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-chromen-6-yl)acetaldehyde

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=O)OC

Canonical_SMILES O=CCc1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccccc1

InChI 1/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3

InChI_3D 1S/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,18,16,13,6,7,9,15,14,11,10,8,12,20,19,22,23,21/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;;s9s16;d15;d16;s10s14;s12;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s17;s17;s17;s18;s18;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-.8705,2.5031,0;-.8653,-.5013,0;2.5998,-1.5032,0;-2.5974,-.5038,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;

Duplicates ChEBI189229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.sdf

Formula	C₁₈H₁₄O₅
MW	310.31
InChIKey	XGCZMWGDBJLFPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.9156
PSA	76.74
MR	86.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.55714
PM7_Total_Energy_ev	-3875.16764
PM7_Electronic_Energy_ev	-27012.60073
PM7_Dipole_Debye	5.60399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	317.61
PM7_COSMO_Volue_cubic_ang	351.65
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.1585438875305623
OPENEYE_Name	2-(5-hydroxy-7-methoxy-4-oxo-2-phenyl-chromen-6-yl)acetaldehyde
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=O)OC
Canonical_SMILES	O=CCc1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccccc1
InChI	1/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3
InChI_3D	1S/C18H14O5/c1-22-15-10-16-17(18(21)12(15)7-8-19)13(20)9-14(23-16)11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,18,16,13,6,7,9,15,14,11,10,8,12,20,19,22,23,21/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;;s9s16;d15;d16;s10s14;s12;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s17;s17;s17;s18;s18;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-.8705,2.5031,0;-.8653,-.5013,0;2.5998,-1.5032,0;-2.5974,-.5038,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3004,-1.748,0;
Duplicates	ChEBI189229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189229.sdf