CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180250 (96139)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey GWHQUBFEZSVTKH-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 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.2527

PSA 59.67

MR 100.124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.07947

PM7_Total_Energy_ev -4029.24905

PM7_Electronic_Energy_ev -31443.9011

PM7_Dipole_Debye 5.35514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 350.17

PM7_COSMO_Volue_cubic_ang 417.72

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 3.1343907922912204

OPENEYE_Name 8-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-7-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)C=CC(C)(C)O)OC

Canonical_SMILES COc1ccc2c(c1/C=C/C(O)(C)C)oc(cc2=O)c1ccccc1

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

InChI_3D 1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+

AuxInfo 1/0/N:18,19,20,1,2,3,4,5,6,7,16,17,13,8,9,10,15,12,14,11,21,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;;s8d13;s9s13;s10;w16;;;;s17s18s19;d15;s11s14;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;1.7335,3.0141,0;2.7331,4.0145,0;.7331,4.0138,0;-1.732,1.0005,0;1.7331,4.0141,0;2.5999,-1.5032,0;2.6052,1.5109,0;1.7328,5.0141,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;.4345,2.7636,0;2.1666,2.7643,0;2.7333,3.5145,0;2.733,4.5145,0;3.2331,4.0146,0;.733,4.5138,0;.7333,3.5138,0;.2331,4.0136,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.1657,5.2643,0;

Duplicates ChEBI180250

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	GWHQUBFEZSVTKH-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	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.2527
PSA	59.67
MR	100.124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.07947
PM7_Total_Energy_ev	-4029.24905
PM7_Electronic_Energy_ev	-31443.9011
PM7_Dipole_Debye	5.35514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	350.17
PM7_COSMO_Volue_cubic_ang	417.72
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	3.1343907922912204
OPENEYE_Name	8-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)C=CC(C)(C)O)OC
Canonical_SMILES	COc1ccc2c(c1/C=C/C(O)(C)C)oc(cc2=O)c1ccccc1
InChI	1/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+
AuxInfo	1/0/N:18,19,20,1,2,3,4,5,6,7,16,17,13,8,9,10,15,12,14,11,21,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;;s8d13;s9s13;s10;w16;;;;s17s18s19;d15;s11s14;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;1.7335,3.0141,0;2.7331,4.0145,0;.7331,4.0138,0;-1.732,1.0005,0;1.7331,4.0141,0;2.5999,-1.5032,0;2.6052,1.5109,0;1.7328,5.0141,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;.4345,2.7636,0;2.1666,2.7643,0;2.7333,3.5145,0;2.733,4.5145,0;3.2331,4.0146,0;.733,4.5138,0;.7333,3.5138,0;.2331,4.0136,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.1657,5.2643,0;
Duplicates	ChEBI180250
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180250.sdf