CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184947_s0 (99636)

Formula C₂₁H₂₂O₆

MW 370.4

InChIKey ZYWRDXVAUPKYLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.954

PSA 93.06

MR 102.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.0379

PM7_Total_Energy_ev -4647.18011

PM7_Electronic_Energy_ev -36375.23682

PM7_Dipole_Debye 4.25307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 390.51

PM7_COSMO_Volue_cubic_ang 447.57

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 2.9207398633257404

OPENEYE_Name [2,6-dihydroxy-4-methoxy-3-[(~{E})-3-phenylprop-2-enoyl]phenyl] (2~{R})-2-methylbutanoate

SMILES c1ccc(cc1)C=CC(=O)c2c(cc(c(c2O)OC(=O)C(C)CC)O)OC

Canonical_SMILES CC[C@H](C(=O)Oc1c(O)cc(c(c1O)C(=O)/C=C/c1ccccc1)OC)C

InChI 1/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3

InChI_3D 1S/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3/b11-10+/t13-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,13,14,6,21,7,15,10,9,8,11,12,16,22,24,25,23,27,26/E:(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;s7;w13;s8s14;;;;;s17;s16s18s20;d15;d16;s10;s11;s12s16;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3331,3.5079,0;0,2.0104,0;-2.5981,3.5104,0;-3.4649,3.0116,0;-4.3345,4.5131,0;-2.5995,4.5156,0;-3.4678,5.022,0;0,3.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-4.336,6.5208,0;-2.3374,7.5237,0;-5.3374,7.5193,0;-4.3287,1.5104,0;-3.3374,7.5222,0;-4.3374,7.5208,0;-1.7321,2.0104,0;-5.2013,6.0195,0;-5.2028,5.0093,0;-1.7328,5.0143,0;-3.4692,6.022,0;-3.4634,2.0116,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7654,3.2566,0;.433,3.2604,0;-.866,4.0104,0;-2.3382,8.0237,0;-2.3367,7.0237,0;-1.8374,7.5244,0;-5.3367,7.0193,0;-5.3381,8.0193,0;-5.8374,7.5186,0;-4.5793,1.943,0;-4.0781,1.0777,0;-4.7614,1.2598,0;-3.3367,7.0222,0;-3.3382,8.0222,0;-4.3381,8.0208,0;-5.6347,4.7574,0;-1.732,5.5143,0;

Duplicates ChEBI184947_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.sdf

Formula	C₂₁H₂₂O₆
MW	370.4
InChIKey	ZYWRDXVAUPKYLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.954
PSA	93.06
MR	102.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.0379
PM7_Total_Energy_ev	-4647.18011
PM7_Electronic_Energy_ev	-36375.23682
PM7_Dipole_Debye	4.25307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	390.51
PM7_COSMO_Volue_cubic_ang	447.57
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	2.9207398633257404
OPENEYE_Name	[2,6-dihydroxy-4-methoxy-3-[(~{E})-3-phenylprop-2-enoyl]phenyl] (2~{R})-2-methylbutanoate
SMILES	c1ccc(cc1)C=CC(=O)c2c(cc(c(c2O)OC(=O)C(C)CC)O)OC
Canonical_SMILES	CC[C@H](C(=O)Oc1c(O)cc(c(c1O)C(=O)/C=C/c1ccccc1)OC)C
InChI	1/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3
InChI_3D	1S/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3/b11-10+/t13-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,13,14,6,21,7,15,10,9,8,11,12,16,22,24,25,23,27,26/E:(6,7)(8,9)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;s7;w13;s8s14;;;;;s17;s16s18s20;d15;d16;s10;s11;s12s16;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3331,3.5079,0;0,2.0104,0;-2.5981,3.5104,0;-3.4649,3.0116,0;-4.3345,4.5131,0;-2.5995,4.5156,0;-3.4678,5.022,0;0,3.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-4.336,6.5208,0;-2.3374,7.5237,0;-5.3374,7.5193,0;-4.3287,1.5104,0;-3.3374,7.5222,0;-4.3374,7.5208,0;-1.7321,2.0104,0;-5.2013,6.0195,0;-5.2028,5.0093,0;-1.7328,5.0143,0;-3.4692,6.022,0;-3.4634,2.0116,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7654,3.2566,0;.433,3.2604,0;-.866,4.0104,0;-2.3382,8.0237,0;-2.3367,7.0237,0;-1.8374,7.5244,0;-5.3367,7.0193,0;-5.3381,8.0193,0;-5.8374,7.5186,0;-4.5793,1.943,0;-4.0781,1.0777,0;-4.7614,1.2598,0;-3.3367,7.0222,0;-3.3382,8.0222,0;-4.3381,8.0208,0;-5.6347,4.7574,0;-1.732,5.5143,0;
Duplicates	ChEBI184947_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184947_s0.sdf