CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190120 (104211)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey JENUDBBUZMVAMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.4393

PM7_Total_Energy_ev -4192.96328

PM7_Electronic_Energy_ev -28044.45276

PM7_Dipole_Debye 1.59198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 305.94

PM7_COSMO_Volue_cubic_ang 332.15

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.2307925003269258

OPENEYE_Name 3,5,7,8-tetrahydroxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O

InChI 1/C16H12O7/c1-22-8-4-2-7(3-5-8)15-14(21)13(20)11-9(17)6-10(18)12(19)16(11)23-15/h2-6,17-19,21H,1H3

InChI_3D 1S/C16H12O7/c1-22-8-4-2-7(3-5-8)15-14(21)13(20)11-9(17)6-10(18)12(19)16(11)23-15/h2-6,17-19,21H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,9,10,11,7,12,14,15,13,8,19,20,21,17,22,23,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d14;s8s13;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;

Duplicates ChEBI190120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	JENUDBBUZMVAMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.4393
PM7_Total_Energy_ev	-4192.96328
PM7_Electronic_Energy_ev	-28044.45276
PM7_Dipole_Debye	1.59198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	305.94
PM7_COSMO_Volue_cubic_ang	332.15
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.2307925003269258
OPENEYE_Name	3,5,7,8-tetrahydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
InChI	1/C16H12O7/c1-22-8-4-2-7(3-5-8)15-14(21)13(20)11-9(17)6-10(18)12(19)16(11)23-15/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-8-4-2-7(3-5-8)15-14(21)13(20)11-9(17)6-10(18)12(19)16(11)23-15/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,9,10,11,7,12,14,15,13,8,19,20,21,17,22,23,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d14;s8s13;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;s21;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;4.3394,-1.0059,0;
Duplicates	ChEBI190120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190120.sdf