CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27825 (7855)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey KPCRYSMUMBNTCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.57834

PM7_Total_Energy_ev -4492.11062

PM7_Electronic_Energy_ev -32294.4558

PM7_Dipole_Debye 3.98184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 345.73

PM7_COSMO_Volue_cubic_ang 375.29

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.946776926939493

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC

InChI 1/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3

InChI_3D 1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3

AuxInfo 1/0/N:17,16,18,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,21,22,19,24,23,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;d14;s8s13;s10;s12;s9s16;s11s17;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI27825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	KPCRYSMUMBNTCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.57834
PM7_Total_Energy_ev	-4492.11062
PM7_Electronic_Energy_ev	-32294.4558
PM7_Dipole_Debye	3.98184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	345.73
PM7_COSMO_Volue_cubic_ang	375.29
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.946776926939493
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC
InChI	1/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
AuxInfo	1/0/N:17,16,18,1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,21,22,19,24,23,25,20/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;d14;s8s13;s10;s12;s9s16;s11s17;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI27825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27825.sdf