CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196120 (2538873)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey ITCYTGAJOJILCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.7739

PSA 39.44

MR 96.299

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.89261

PM7_Total_Energy_ev -3665.35965

PM7_Electronic_Energy_ev -28334.20045

PM7_Dipole_Debye 4.28348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 358.19

PM7_COSMO_Volue_cubic_ang 403.8

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.818208639255996

OPENEYE_Name 3-(1,1-dimethylallyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one

SMILES c1c2c(cc(c1CC=C(C)C)OC)oc(=O)c(c2)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)OC)(C)C

InChI 1/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3

InChI_3D 1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3

AuxInfo 1/0/N:10,14,15,16,17,18,11,12,19,1,7,2,13,4,3,8,6,5,9,20,21,23,22/E:(2,3)(4,5)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;d12;s13;s13;;;;s4s12;s8s11s16s17;d9;s5s9;s6s18;s1;s2;s7;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0728,-.5105,0;5.2055,-1.0082,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;3.8385,-1.3706,0;4.8431,.3588,0;-.8705,2.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;6.0742,-.0105,0;6.5052,-.7617,0;5.2041,-1.5082,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;3.4061,-1.1194,0;4.2708,-1.6218,0;3.5873,-1.8029,0;4.4108,.6099,0;5.2754,.1076,0;5.0943,.7911,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;

Duplicates CHEMBL5196120

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	ITCYTGAJOJILCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.7739
PSA	39.44
MR	96.299
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.89261
PM7_Total_Energy_ev	-3665.35965
PM7_Electronic_Energy_ev	-28334.20045
PM7_Dipole_Debye	4.28348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	358.19
PM7_COSMO_Volue_cubic_ang	403.8
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.818208639255996
OPENEYE_Name	3-(1,1-dimethylallyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
SMILES	c1c2c(cc(c1CC=C(C)C)OC)oc(=O)c(c2)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)OC)(C)C
InChI	1/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3
InChI_3D	1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3
AuxInfo	1/0/N:10,14,15,16,17,18,11,12,19,1,7,2,13,4,3,8,6,5,9,20,21,23,22/E:(2,3)(4,5)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;d12;s13;s13;;;;s4s12;s8s11s16s17;d9;s5s9;s6s18;s1;s2;s7;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0728,-.5105,0;5.2055,-1.0082,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;3.8385,-1.3706,0;4.8431,.3588,0;-.8705,2.5031,0;-.8653,-.5013,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;6.0742,-.0105,0;6.5052,-.7617,0;5.2041,-1.5082,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;3.4061,-1.1194,0;4.2708,-1.6218,0;3.5873,-1.8029,0;4.4108,.6099,0;5.2754,.1076,0;5.0943,.7911,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;
Duplicates	CHEMBL5196120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196120.sdf