CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178236 (94371)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey GNVQLNWJZAHMQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

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 2.43

logP 4.2334

PSA 98.36

MR 110.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.63875

PM7_Total_Energy_ev -5064.46091

PM7_Electronic_Energy_ev -39432.36492

PM7_Dipole_Debye 4.56274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 418.66

PM7_COSMO_Volue_cubic_ang 454.23

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.888900526183914

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

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

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2)OCC=C(C)C)c1ccc(c(c1)O)OC

InChI 1/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3

InChI_3D 1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,1,2,16,22,3,5,4,17,6,11,10,12,9,8,7,14,13,15,25,26,23,27,29,28,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s12;s9s20;s11s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/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;-.8735,3.5031,0;-1.741,4.0005,0;-2.6056,3.4979,0;-1.744,5.0005,0;6.9464,4.0016,0;4.3381,-1.5059,0;-.8705,2.5031,0;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;-.4413,3.7544,0;-2.3543,3.0656,0;-2.8569,3.9302,0;-3.0378,3.2466,0;-2.244,4.999,0;-1.244,5.002,0;-1.7455,5.5005,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.3705,2.5016,0;-.3705,2.5046,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI178236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	GNVQLNWJZAHMQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
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	2.43
logP	4.2334
PSA	98.36
MR	110.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.63875
PM7_Total_Energy_ev	-5064.46091
PM7_Electronic_Energy_ev	-39432.36492
PM7_Dipole_Debye	4.56274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	418.66
PM7_COSMO_Volue_cubic_ang	454.23
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.888900526183914
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OCC=C(C)C)OC)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)OCC=C(C)C)c1ccc(c(c1)O)OC
InChI	1/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3
InChI_3D	1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,16,22,3,5,4,17,6,11,10,12,9,8,7,14,13,15,25,26,23,27,29,28,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s12;s9s20;s11s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/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;-.8735,3.5031,0;-1.741,4.0005,0;-2.6056,3.4979,0;-1.744,5.0005,0;6.9464,4.0016,0;4.3381,-1.5059,0;-.8705,2.5031,0;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;-.4413,3.7544,0;-2.3543,3.0656,0;-2.8569,3.9302,0;-3.0378,3.2466,0;-2.244,4.999,0;-1.244,5.002,0;-1.7455,5.5005,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.3705,2.5016,0;-.3705,2.5046,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI178236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178236.sdf