CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178533 (94662)

Formula C₂₃H₂₈O₉

MW 448.47

InChIKey KQMYMHDMSRHGLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.6515

PSA 90.91

MR 118.185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.33325

PM7_Total_Energy_ev -5856.59298

PM7_Electronic_Energy_ev -50544.05881

PM7_Dipole_Debye 4.71681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 459.16

PM7_COSMO_Volue_cubic_ang 534.71

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.6229729053646773

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

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

Canonical_SMILES COc1cc(OC)c(c(c1C(=O)/C=C/c1cc(OC)c(c(c1OC)OC)OC)OC)OC

InChI 1/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3

InChI_3D 1S/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3/b10-9+

AuxInfo 1/0/N:17,16,18,19,22,21,20,23,13,14,1,2,3,15,6,5,7,4,8,11,10,9,12,24,26,25,27,28,31,30,29,32/rA:60nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s4;s2;s3;d4;d5;d7s9;d8s10;s3;w13;s4s14;;;;;;;;;d15;s5s16;s6s17;s7s18;s8s19;s9s20;s10s21;s11s22;s12s23;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;s23;s23;s23;/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;-.6461,-3.3759,0;-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;1.7328,-.0038,0;-1.5135,-2.8785,0;-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;-.8948,-3.8097,0;-.3973,-2.9422,0;-.2123,-3.6247,0;-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;

Duplicates ChEBI178533

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.sdf

Formula	C₂₃H₂₈O₉
MW	448.47
InChIKey	KQMYMHDMSRHGLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.6515
PSA	90.91
MR	118.185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.33325
PM7_Total_Energy_ev	-5856.59298
PM7_Electronic_Energy_ev	-50544.05881
PM7_Dipole_Debye	4.71681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	459.16
PM7_COSMO_Volue_cubic_ang	534.71
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.6229729053646773
OPENEYE_Name	(~{E})-3-(2,3,4,5-tetramethoxyphenyl)-1-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one
SMILES	c1c(c(c(c(c1OC)OC)OC)OC)C=CC(=O)c2c(cc(c(c2OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c(c(c1C(=O)/C=C/c1cc(OC)c(c(c1OC)OC)OC)OC)OC
InChI	1/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3
InChI_3D	1S/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3/b10-9+
AuxInfo	1/0/N:17,16,18,19,22,21,20,23,13,14,1,2,3,15,6,5,7,4,8,11,10,9,12,24,26,25,27,28,31,30,29,32/rA:60nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s4;s2;s3;d4;d5;d7s9;d8s10;s3;w13;s4s14;;;;;;;;;d15;s5s16;s6s17;s7s18;s8s19;s9s20;s10s21;s11s22;s12s23;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;s23;s23;s23;/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;-.6461,-3.3759,0;-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;1.7328,-.0038,0;-1.5135,-2.8785,0;-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;-.8948,-3.8097,0;-.3973,-2.9422,0;-.2123,-3.6247,0;-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;
Duplicates	ChEBI178533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178533.sdf