CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179357 (95356)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey DZPUYWIGWGXFFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.3485

PSA 101.91

MR 113.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.66537

PM7_Total_Energy_ev -5707.27692

PM7_Electronic_Energy_ev -48132.25365

PM7_Dipole_Debye 2.77357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 432.03

PM7_COSMO_Volue_cubic_ang 510.39

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.9349676305171783

OPENEYE_Name (~{E})-1-(6-hydroxy-2,3,4-trimethoxy-phenyl)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

SMILES c1c(c(c(c(c1OC)OC)OC)OC)C=CC(=O)c2c(cc(c(c2OC)OC)OC)O

Canonical_SMILES COc1cc(O)c(c(c1OC)OC)C(=O)/C=C/c1cc(OC)c(c(c1OC)OC)OC

InChI 1/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3

InChI_3D 1S/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3/b9-8+

AuxInfo 1/0/N:16,17,18,21,20,19,22,13,14,1,2,3,15,6,5,7,4,8,11,10,9,12,23,24,25,26,27,30,29,28,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s4;s2;s3;d4;d5;d7s9;d8s10;s3;w13;s4s14;;;;;;;;d15;s6;s5s16;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;-2.3723,-4.381,0;-.8675,.4975,0;-3.2442,-2.881,0;.8675,.4975,0;-2.3781,-3.381,0;-3.2414,-4.8861,0;-.8675,1.5027,0;-4.1132,-3.3861,0;.8675,1.5027,0;-4.1163,-4.3912,0;0,2.0104,0;-2.3818,-.3797,0;-2.3803,-1.3797,0;-3.2456,-1.881,0;1.7313,-1.0038,0;-2.3666,-6.381,0;-2.5995,1.4976,0;-5.8453,-3.386,0;1.7379,3.0001,0;-4.9779,-5.8937,0;-.866,3.5104,0;-4.1124,-1.3822,0;-1.5135,-2.8785,0;1.7328,-.0038,0;-3.2355,-5.8861,0;-1.735,2.0001,0;-4.9792,-2.886,0;1.735,2.0001,0;-4.9808,-4.8937,0;0,3.0104,0;0,-.5,0;-1.9382,-4.6291,0;-2.8151,-.1303,0;-1.9469,-1.6291,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.1191,-5.9465,0;-2.6141,-6.8155,0;-1.9321,-6.6285,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-5.5953,-3.819,0;-6.0953,-2.953,0;-6.2783,-3.636,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.4779,-5.8923,0;-5.4779,-5.8952,0;-4.9765,-6.3937,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.0798,-3.1272,0;

Duplicates ChEBI179357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	DZPUYWIGWGXFFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.3485
PSA	101.91
MR	113.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.66537
PM7_Total_Energy_ev	-5707.27692
PM7_Electronic_Energy_ev	-48132.25365
PM7_Dipole_Debye	2.77357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	432.03
PM7_COSMO_Volue_cubic_ang	510.39
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.9349676305171783
OPENEYE_Name	(~{E})-1-(6-hydroxy-2,3,4-trimethoxy-phenyl)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILES	c1c(c(c(c(c1OC)OC)OC)OC)C=CC(=O)c2c(cc(c(c2OC)OC)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1OC)OC)C(=O)/C=C/c1cc(OC)c(c(c1OC)OC)OC
InChI	1/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3
InChI_3D	1S/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3/b9-8+
AuxInfo	1/0/N:16,17,18,21,20,19,22,13,14,1,2,3,15,6,5,7,4,8,11,10,9,12,23,24,25,26,27,30,29,28,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s4;s2;s3;d4;d5;d7s9;d8s10;s3;w13;s4s14;;;;;;;;d15;s6;s5s16;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;-2.3723,-4.381,0;-.8675,.4975,0;-3.2442,-2.881,0;.8675,.4975,0;-2.3781,-3.381,0;-3.2414,-4.8861,0;-.8675,1.5027,0;-4.1132,-3.3861,0;.8675,1.5027,0;-4.1163,-4.3912,0;0,2.0104,0;-2.3818,-.3797,0;-2.3803,-1.3797,0;-3.2456,-1.881,0;1.7313,-1.0038,0;-2.3666,-6.381,0;-2.5995,1.4976,0;-5.8453,-3.386,0;1.7379,3.0001,0;-4.9779,-5.8937,0;-.866,3.5104,0;-4.1124,-1.3822,0;-1.5135,-2.8785,0;1.7328,-.0038,0;-3.2355,-5.8861,0;-1.735,2.0001,0;-4.9792,-2.886,0;1.735,2.0001,0;-4.9808,-4.8937,0;0,3.0104,0;0,-.5,0;-1.9382,-4.6291,0;-2.8151,-.1303,0;-1.9469,-1.6291,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.1191,-5.9465,0;-2.6141,-6.8155,0;-1.9321,-6.6285,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-5.5953,-3.819,0;-6.0953,-2.953,0;-6.2783,-3.636,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.4779,-5.8923,0;-5.4779,-5.8952,0;-4.9765,-6.3937,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.0798,-3.1272,0;
Duplicates	ChEBI179357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179357.sdf