CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8600 (3853)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey KQMVAGISDHMXJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.79239

PM7_Total_Energy_ev -3602.87102

PM7_Electronic_Energy_ev -23297.8446

PM7_Dipole_Debye 4.51934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 289.28

PM7_COSMO_Volue_cubic_ang 312.89

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.9435240691649596

OPENEYE_Name 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC)O

Canonical_SMILES COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChI_3D 1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

AuxInfo 1/0/N:16,1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3775,-1.7692,0;1.3004,-1.748,0;

Duplicates ChEBI8600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	KQMVAGISDHMXJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.79239
PM7_Total_Energy_ev	-3602.87102
PM7_Electronic_Energy_ev	-23297.8446
PM7_Dipole_Debye	4.51934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	289.28
PM7_COSMO_Volue_cubic_ang	312.89
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.9435240691649596
OPENEYE_Name	5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC)O
Canonical_SMILES	COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3775,-1.7692,0;1.3004,-1.748,0;
Duplicates	ChEBI8600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8600.sdf