CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185698 (100297)

Formula C₂₂H₂₄O₅

MW 368.43

InChIKey QTEBTSUWUVNMHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.6246

PSA 64.99

MR 104.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.0425

PM7_Total_Energy_ev -4502.16843

PM7_Electronic_Energy_ev -36874.06121

PM7_Dipole_Debye 3.92569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 382.32

PM7_COSMO_Volue_cubic_ang 447.44

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.596586771987739

OPENEYE_Name (2~{S})-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC)CC=C(C)C)O2)OC

Canonical_SMILES COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)OC

InChI 1/C22H24O5/c1-13(2)5-10-16-20(26-4)12-18(24)21-17(23)11-19(27-22(16)21)14-6-8-15(25-3)9-7-14/h5-9,12,19,24H,10-11H2,1-4H3

InChI_3D 1S/C22H24O5/c1-13(2)5-10-16-20(26-4)12-18(24)21-17(23)11-19(27-22(16)21)14-6-8-15(25-3)9-7-14/h5-9,12,19,24H,10-11H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,20,21,14,1,2,3,4,22,16,5,15,7,10,8,13,11,17,12,6,9,23,25,26,27,24/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;s15;s15;;;s8s14;d13;s9s17;s11;s10s20;s12s21;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.2184,5.536,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.8591,4.7683,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;

Duplicates ChEBI185698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.sdf

Formula	C₂₂H₂₄O₅
MW	368.43
InChIKey	QTEBTSUWUVNMHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.6246
PSA	64.99
MR	104.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.0425
PM7_Total_Energy_ev	-4502.16843
PM7_Electronic_Energy_ev	-36874.06121
PM7_Dipole_Debye	3.92569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	382.32
PM7_COSMO_Volue_cubic_ang	447.44
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.596586771987739
OPENEYE_Name	(2~{S})-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC)CC=C(C)C)O2)OC
Canonical_SMILES	COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)OC
InChI	1/C22H24O5/c1-13(2)5-10-16-20(26-4)12-18(24)21-17(23)11-19(27-22(16)21)14-6-8-15(25-3)9-7-14/h5-9,12,19,24H,10-11H2,1-4H3
InChI_3D	1S/C22H24O5/c1-13(2)5-10-16-20(26-4)12-18(24)21-17(23)11-19(27-22(16)21)14-6-8-15(25-3)9-7-14/h5-9,12,19,24H,10-11H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,20,21,14,1,2,3,4,22,16,5,15,7,10,8,13,11,17,12,6,9,23,25,26,27,24/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;s15;s15;;;s8s14;d13;s9s17;s11;s10s20;s12s21;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.2184,5.536,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.8591,4.7683,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;
Duplicates	ChEBI185698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185698.sdf