CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27494_s0 (7640)

Formula C₂₁H₂₂O₆

MW 370.4

InChIKey AALISTBXLBQUEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.6796

PSA 96.22

MR 101.783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.36698

PM7_Total_Energy_ev -4647.91523

PM7_Electronic_Energy_ev -36945.17996

PM7_Dipole_Debye 1.1311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 370.08

PM7_COSMO_Volue_cubic_ang 435.34

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.8362597845078628

OPENEYE_Name (3~{S})-5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one

SMILES c1cc(c(c(c1C2C(=O)c3c(cc(cc3O)O)OC2)OC)CC=C(C)C)O

Canonical_SMILES COc1c(ccc(c1CC=C(C)C)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O

InChI 1/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3

InChI_3D 1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:18,19,20,14,21,1,2,4,3,16,15,10,6,7,17,9,11,8,5,13,12,25,24,26,22,27,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3s5;s2d7;s3d4;s4d5;d6s7;s5;;d14;;s6s13s16;s15;s15;;s7s14;d13;s8s16;s9;s10;s11;s12s20;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:4.8044,1.1127,0;5.7896,1.2842,0;.868,1.5138,0;;1.736,-.0012,0;4.4613,.1679,0;6.0921,-.4243,0;1.7374,1.0057,0;6.4352,.5205,0;0,1.0057,0;.868,-.4978,0;5.1034,-.6054,0;2.6026,-.5032,0;7.3833,-1.9517,0;7.0448,-2.8926,0;3.4774,1.0034,0;3.4761,-.0036,0;7.6904,-3.6563,0;6.0606,-3.0699,0;3.5214,-2.4247,0;6.7377,-1.188,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4196,.6963,0;-.8675,1.5031,0;.8675,-1.4978,0;4.5061,-2.2503,0;4.4833,1.496,0;5.9603,1.7542,0;.8678,2.0138,0;-.4327,-.2506,0;7.8754,-1.863,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.3085,-3.9791,0;8.0722,-3.3335,0;8.0132,-4.0381,0;6.1492,-3.562,0;5.972,-2.5778,0;5.5685,-3.1585,0;3.4342,-1.9324,0;3.6086,-2.9171,0;3.0291,-2.5119,0;7.1195,-.8652,0;6.3559,-1.5108,0;7.7419,.314,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI27494_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.sdf

Formula	C₂₁H₂₂O₆
MW	370.4
InChIKey	AALISTBXLBQUEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.6796
PSA	96.22
MR	101.783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.36698
PM7_Total_Energy_ev	-4647.91523
PM7_Electronic_Energy_ev	-36945.17996
PM7_Dipole_Debye	1.1311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	370.08
PM7_COSMO_Volue_cubic_ang	435.34
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.8362597845078628
OPENEYE_Name	(3~{S})-5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
SMILES	c1cc(c(c(c1C2C(=O)c3c(cc(cc3O)O)OC2)OC)CC=C(C)C)O
Canonical_SMILES	COc1c(ccc(c1CC=C(C)C)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3
InChI_3D	1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:18,19,20,14,21,1,2,4,3,16,15,10,6,7,17,9,11,8,5,13,12,25,24,26,22,27,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3s5;s2d7;s3d4;s4d5;d6s7;s5;;d14;;s6s13s16;s15;s15;;s7s14;d13;s8s16;s9;s10;s11;s12s20;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:4.8044,1.1127,0;5.7896,1.2842,0;.868,1.5138,0;;1.736,-.0012,0;4.4613,.1679,0;6.0921,-.4243,0;1.7374,1.0057,0;6.4352,.5205,0;0,1.0057,0;.868,-.4978,0;5.1034,-.6054,0;2.6026,-.5032,0;7.3833,-1.9517,0;7.0448,-2.8926,0;3.4774,1.0034,0;3.4761,-.0036,0;7.6904,-3.6563,0;6.0606,-3.0699,0;3.5214,-2.4247,0;6.7377,-1.188,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4196,.6963,0;-.8675,1.5031,0;.8675,-1.4978,0;4.5061,-2.2503,0;4.4833,1.496,0;5.9603,1.7542,0;.8678,2.0138,0;-.4327,-.2506,0;7.8754,-1.863,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.3085,-3.9791,0;8.0722,-3.3335,0;8.0132,-4.0381,0;6.1492,-3.562,0;5.972,-2.5778,0;5.5685,-3.1585,0;3.4342,-1.9324,0;3.6086,-2.9171,0;3.0291,-2.5119,0;7.1195,-.8652,0;6.3559,-1.5108,0;7.7419,.314,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI27494_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27494_s0.sdf