CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182092 (97369)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey SSRCYGATNWFTBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.85134

PM7_Total_Energy_ev -3752.13999

PM7_Electronic_Energy_ev -25338.82153

PM7_Dipole_Debye 0.85457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 310.12

PM7_COSMO_Volue_cubic_ang 338.33

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.6413364440078584

OPENEYE_Name 3-(2,4-dimethoxyphenyl)-7-hydroxy-chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)c3ccc(cc3OC)OC)O

Canonical_SMILES COc1cc(OC)ccc1c1coc2c(c1=O)ccc(c2)O

InChI 1/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3

InChI_3D 1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3

AuxInfo 1/0/N:16,17,3,4,1,2,5,6,13,10,11,8,7,14,12,9,15,20,18,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;;;d15;s9s13;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8021,-1.5331,0;6.0856,1.492,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;5.2168,.9969,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;5.838,1.9264,0;6.3331,1.0576,0;6.52,1.7396,0;-1.2998,1.2518,0;

Duplicates ChEBI182092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	SSRCYGATNWFTBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.85134
PM7_Total_Energy_ev	-3752.13999
PM7_Electronic_Energy_ev	-25338.82153
PM7_Dipole_Debye	0.85457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	310.12
PM7_COSMO_Volue_cubic_ang	338.33
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.6413364440078584
OPENEYE_Name	3-(2,4-dimethoxyphenyl)-7-hydroxy-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)c3ccc(cc3OC)OC)O
Canonical_SMILES	COc1cc(OC)ccc1c1coc2c(c1=O)ccc(c2)O
InChI	1/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,3,4,1,2,5,6,13,10,11,8,7,14,12,9,15,20,18,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;s8d13;s7s14;;;d15;s9s13;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:.868,-.4978,0;4.3351,-1.5111,0;;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0701,-1.5209,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8021,-1.5331,0;6.0856,1.492,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;5.2168,.9969,0;.8677,-.9978,0;3.9011,-1.7593,0;-.4327,-.2506,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;5.838,1.9264,0;6.3331,1.0576,0;6.52,1.7396,0;-1.2998,1.2518,0;
Duplicates	ChEBI182092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182092.sdf