CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177999 (94202)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey XPCAYUFAARQBKK-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.8884

PSA 89.13

MR 84.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.27584

PM7_Total_Energy_ev -4047.33082

PM7_Electronic_Energy_ev -28144.42299

PM7_Dipole_Debye 8.06241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 313.01

PM7_COSMO_Volue_cubic_ang 349.39

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.912251812726591

OPENEYE_Name 7-hydroxy-4-(3-hydroxy-4-methoxy-phenyl)-5-methoxy-chromen-2-one

SMILES c1cc(c(cc1c2c3c(cc(cc3OC)O)oc(=O)c2)O)OC

Canonical_SMILES COc1cc(O)cc2c1c(cc(=O)o2)c1ccc(c(c1)O)OC

InChI 1/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3

InChI_3D 1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,4,13,6,11,14,10,9,12,8,15,7,21,20,18,22,23,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;d15;s8s15;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;-.8675,1.5031,0;2.5938,-5.2583,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.2114,-6.1903,0;3.8941,-6.0062,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.852,-4.7587,0;-1.2998,1.2518,0;

Duplicates ChEBI177999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	XPCAYUFAARQBKK-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.8884
PSA	89.13
MR	84.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.27584
PM7_Total_Energy_ev	-4047.33082
PM7_Electronic_Energy_ev	-28144.42299
PM7_Dipole_Debye	8.06241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	313.01
PM7_COSMO_Volue_cubic_ang	349.39
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.912251812726591
OPENEYE_Name	7-hydroxy-4-(3-hydroxy-4-methoxy-phenyl)-5-methoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3OC)O)oc(=O)c2)O)OC
Canonical_SMILES	COc1cc(O)cc2c1c(cc(=O)o2)c1ccc(c(c1)O)OC
InChI	1/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3
InChI_3D	1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,4,13,6,11,14,10,9,12,8,15,7,21,20,18,22,23,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;d15;s8s15;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;-.8675,1.5031,0;2.5938,-5.2583,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.2114,-6.1903,0;3.8941,-6.0062,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;.852,-4.7587,0;-1.2998,1.2518,0;
Duplicates	ChEBI177999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177999.sdf