CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180262 (96147)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey ADEFODYSLAAMOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.4865

PSA 66.76

MR 99.3815

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.91774

PM7_Total_Energy_ev -4029.86212

PM7_Electronic_Energy_ev -30994.29576

PM7_Dipole_Debye 2.71992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 360.79

PM7_COSMO_Volue_cubic_ang 405.47

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.609739875389408

OPENEYE_Name (~{E})-1-(5,7-dihydroxy-2,2,6-trimethyl-chromen-8-yl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c3c(c(c(c2O)C)O)C=CC(O3)(C)C

Canonical_SMILES O=C(c1c(O)c(C)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1

InChI 1/C21H20O4/c1-13-18(23)15-11-12-21(2,3)25-20(15)17(19(13)24)16(22)10-9-14-7-5-4-6-8-14/h4-12,23-24H,1-3H3

InChI_3D 1S/C21H20O4/c1-13-18(23)15-11-12-21(2,3)25-20(15)17(19(13)24)16(22)10-9-14-7-5-4-6-8-14/h4-12,23-24H,1-3H3/b10-9+

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,9,7,6,17,8,11,12,10,18,22,24,25,23/E:(2,3)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;s6;d13;s7;w15;s8s16;s14;s9;s18;s18;d17;s10s18;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;1.736,-.0012,0;2.599,4.5144,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;3.4774,1.0034,0;-1.5143,-.8772,0;3.8219,1.9422,0;5.2002,.6961,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI180262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	ADEFODYSLAAMOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.4865
PSA	66.76
MR	99.3815
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.91774
PM7_Total_Energy_ev	-4029.86212
PM7_Electronic_Energy_ev	-30994.29576
PM7_Dipole_Debye	2.71992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	360.79
PM7_COSMO_Volue_cubic_ang	405.47
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.609739875389408
OPENEYE_Name	(~{E})-1-(5,7-dihydroxy-2,2,6-trimethyl-chromen-8-yl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c3c(c(c(c2O)C)O)C=CC(O3)(C)C
Canonical_SMILES	O=C(c1c(O)c(C)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
InChI	1/C21H20O4/c1-13-18(23)15-11-12-21(2,3)25-20(15)17(19(13)24)16(22)10-9-14-7-5-4-6-8-14/h4-12,23-24H,1-3H3
InChI_3D	1S/C21H20O4/c1-13-18(23)15-11-12-21(2,3)25-20(15)17(19(13)24)16(22)10-9-14-7-5-4-6-8-14/h4-12,23-24H,1-3H3/b10-9+
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,9,7,6,17,8,11,12,10,18,22,24,25,23/E:(2,3)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;s6;d13;s7;w15;s8s16;s14;s9;s18;s18;d17;s10s18;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;1.736,-.0012,0;2.599,4.5144,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;3.4774,1.0034,0;-1.5143,-.8772,0;3.8219,1.9422,0;5.2002,.6961,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI180262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180262.sdf