CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180261 (96146)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey SFTIQDFUHUUCIC-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4811

PSA 55.76

MR 98.8845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.42309

PM7_Total_Energy_ev -4029.23427

PM7_Electronic_Energy_ev -31405.90849

PM7_Dipole_Debye 3.94192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 355.02

PM7_COSMO_Volue_cubic_ang 413.04

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.726537241710716

OPENEYE_Name (~{E})-1-(5-hydroxy-7-methoxy-2,2-dimethyl-chromen-8-yl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c3c(c(cc2OC)O)C=CC(O3)(C)C

Canonical_SMILES COc1cc(O)c2c(c1C(=O)/C=C/c1ccccc1)OC(C=C2)(C)C

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

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

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,6,8,7,17,11,12,9,10,18,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;d13;s8;w15;s9s16;s14;s18;s18;;d17;s10s18;s11;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/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;3.8219,1.9422,0;5.2002,.6961,0;-2.3827,1.3736,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;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;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;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;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;

Duplicates ChEBI180261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	SFTIQDFUHUUCIC-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4811
PSA	55.76
MR	98.8845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.42309
PM7_Total_Energy_ev	-4029.23427
PM7_Electronic_Energy_ev	-31405.90849
PM7_Dipole_Debye	3.94192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	355.02
PM7_COSMO_Volue_cubic_ang	413.04
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.726537241710716
OPENEYE_Name	(~{E})-1-(5-hydroxy-7-methoxy-2,2-dimethyl-chromen-8-yl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c3c(c(cc2OC)O)C=CC(O3)(C)C
Canonical_SMILES	COc1cc(O)c2c(c1C(=O)/C=C/c1ccccc1)OC(C=C2)(C)C
InChI	1/C21H20O4/c1-21(2)12-11-15-17(23)13-18(24-3)19(20(15)25-21)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2)12-11-15-17(23)13-18(24-3)19(20(15)25-21)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,6,8,7,17,11,12,9,10,18,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;d13;s8;w15;s9s16;s14;s18;s18;;d17;s10s18;s11;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/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;3.8219,1.9422,0;5.2002,.6961,0;-2.3827,1.3736,0;.0014,3.0135,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;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;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;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;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;
Duplicates	ChEBI180261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180261.sdf