CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178234 (94369)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey CWRZCQHHWZDORT-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 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.1027

PSA 109.36

MR 110.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.97144

PM7_Total_Energy_ev -5064.7932

PM7_Electronic_Energy_ev -40520.63228

PM7_Dipole_Debye 3.02344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 404.91

PM7_COSMO_Volue_cubic_ang 459.93

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.014534859813084

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)OC)OC)O)O

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

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

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

AuxInfo 1/0/N:18,19,20,21,16,1,22,2,3,4,17,5,7,9,10,11,8,6,12,14,13,15,25,26,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s5;s6;d13s14;;d16;s17;s17;;;s7s16;d14;s8s13;s9;s10;s12;s11s20;s15s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/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;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;-.8705,2.5031,0;4.3381,-1.5059,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.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;-2.164,-.7531,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI178234

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	CWRZCQHHWZDORT-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	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.1027
PSA	109.36
MR	110.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.97144
PM7_Total_Energy_ev	-5064.7932
PM7_Electronic_Energy_ev	-40520.63228
PM7_Dipole_Debye	3.02344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	404.91
PM7_COSMO_Volue_cubic_ang	459.93
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.014534859813084
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)OC)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2)OC)CC=C(C)C)c1ccc(c(c1)O)O
InChI	1/C22H22O7/c1-11(2)5-7-13-16(27-3)10-17-18(19(13)25)20(26)22(28-4)21(29-17)12-6-8-14(23)15(24)9-12/h5-6,8-10,23-25H,7H2,1-4H3
InChI_3D	1S/C22H22O7/c1-11(2)5-7-13-16(27-3)10-17-18(19(13)25)20(26)22(28-4)21(29-17)12-6-8-14(23)15(24)9-12/h5-6,8-10,23-25H,7H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,1,22,2,3,4,17,5,7,9,10,11,8,6,12,14,13,15,25,26,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s5;s6;d13s14;;d16;s17;s17;;;s7s16;d14;s8s13;s9;s10;s12;s11s20;s15s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/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;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;-.8705,2.5031,0;4.3381,-1.5059,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.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;-2.164,-.7531,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI178234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178234.sdf