CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196941 (2539789)

Formula C₂₇H₁₉FO₅

MW 442.44

InChIKey MNOAIZGZMMBMDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.5329

PSA 61.81

MR 126.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.51798

PM7_Total_Energy_ev -5512.20121

PM7_Electronic_Energy_ev -42016.60445

PM7_Dipole_Debye 7.64097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 453.96

PM7_COSMO_Volue_cubic_ang 504.94

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.3057852221506763

OPENEYE_Name 4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]-8-(4-fluorophenyl)furo[2,3-h]chromen-2-one

SMILES c1cc(ccc1c2cc3c(o2)ccc4c3oc(=O)cc4C=Cc5cc(cc(c5)OC)OC)F

Canonical_SMILES COc1cc(/C=C/c2cc(=O)oc3c2ccc2c3cc(o2)c2ccc(cc2)F)cc(c1)OC

InChI 1/C27H19FO5/c1-30-20-11-16(12-21(14-20)31-2)3-4-18-13-26(29)33-27-22(18)9-10-24-23(27)15-25(32-24)17-5-7-19(28)8-6-17/h3-15H,1-2H3

InChI_3D 1S/C27H19FO5/c1-30-20-11-16(12-21(14-20)31-2)3-4-18-13-26(29)33-27-22(18)9-10-24-23(27)15-25(32-24)17-5-7-19(28)8-6-17/h3-15H,1-2H3/b4-3+

AuxInfo 1/0/N:26,27,24,25,1,2,5,6,3,4,8,9,21,10,7,14,12,22,19,17,18,13,11,15,20,23,16,33,28,31,32,29,30/E:(1,2)(5,6)(7,8)(11,12)(20,21)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;s7;s1d2;s3;d8s9;s4d11;s11d13;s8d10;d9s10;s5d6;d7s12;;s13d21;s21;s14;s22w24;;;d23;s15s20;s16s23;s17s26;s18s27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s24;s25;s26;s26;s26;s27;s27;s27;/rC:3.82,4.3305,0;5.3198,3.4582,0;2.6038,-.4989,0;3.4748,.0022,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;.8662,-3.4991,0;-.8689,-3.5011,0;.0003,-5.0027,0;2.6012,1.5124,0;4.3198,3.4643,0;1.7371,0,0;.0011,-2.9975,0;3.4726,1.0054,0;1.7358,1.0056,0;.8703,-4.4991,0;-.8737,-4.5062,0;5.3306,5.2021,0;3.817,2.5999,0;;.8679,-.4978,0;0,1.0056,0;.0014,-1.9975,0;.8676,-1.4978,0;1.7402,-5.9969,0;-2.6057,-4.5082,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;1.7376,-4.9969,0;-1.7392,-5.0072,0;5.8333,6.0666,0;3.32,4.3314,0;5.5678,3.024,0;2.6037,-.9989,0;3.9079,-.2477,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;1.299,-3.2486,0;-1.3015,-3.2503,0;.0023,-5.5027,0;-.4327,-.2506,0;-.4315,-1.7474,0;1.3005,-1.7479,0;1.2402,-5.9981,0;2.2402,-5.9956,0;1.7414,-6.4969,0;-2.3562,-4.0749,0;-2.8553,-4.9415,0;-3.039,-4.2587,0;

Duplicates CHEMBL5196941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.sdf

Formula	C₂₇H₁₉FO₅
MW	442.44
InChIKey	MNOAIZGZMMBMDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.5329
PSA	61.81
MR	126.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.51798
PM7_Total_Energy_ev	-5512.20121
PM7_Electronic_Energy_ev	-42016.60445
PM7_Dipole_Debye	7.64097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	453.96
PM7_COSMO_Volue_cubic_ang	504.94
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.3057852221506763
OPENEYE_Name	4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]-8-(4-fluorophenyl)furo[2,3-h]chromen-2-one
SMILES	c1cc(ccc1c2cc3c(o2)ccc4c3oc(=O)cc4C=Cc5cc(cc(c5)OC)OC)F
Canonical_SMILES	COc1cc(/C=C/c2cc(=O)oc3c2ccc2c3cc(o2)c2ccc(cc2)F)cc(c1)OC
InChI	1/C27H19FO5/c1-30-20-11-16(12-21(14-20)31-2)3-4-18-13-26(29)33-27-22(18)9-10-24-23(27)15-25(32-24)17-5-7-19(28)8-6-17/h3-15H,1-2H3
InChI_3D	1S/C27H19FO5/c1-30-20-11-16(12-21(14-20)31-2)3-4-18-13-26(29)33-27-22(18)9-10-24-23(27)15-25(32-24)17-5-7-19(28)8-6-17/h3-15H,1-2H3/b4-3+
AuxInfo	1/0/N:26,27,24,25,1,2,5,6,3,4,8,9,21,10,7,14,12,22,19,17,18,13,11,15,20,23,16,33,28,31,32,29,30/E:(1,2)(5,6)(7,8)(11,12)(20,21)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;s7;s1d2;s3;d8s9;s4d11;s11d13;s8d10;d9s10;s5d6;d7s12;;s13d21;s21;s14;s22w24;;;d23;s15s20;s16s23;s17s26;s18s27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s24;s25;s26;s26;s26;s27;s27;s27;/rC:3.82,4.3305,0;5.3198,3.4582,0;2.6038,-.4989,0;3.4748,.0022,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;.8662,-3.4991,0;-.8689,-3.5011,0;.0003,-5.0027,0;2.6012,1.5124,0;4.3198,3.4643,0;1.7371,0,0;.0011,-2.9975,0;3.4726,1.0054,0;1.7358,1.0056,0;.8703,-4.4991,0;-.8737,-4.5062,0;5.3306,5.2021,0;3.817,2.5999,0;;.8679,-.4978,0;0,1.0056,0;.0014,-1.9975,0;.8676,-1.4978,0;1.7402,-5.9969,0;-2.6057,-4.5082,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;1.7376,-4.9969,0;-1.7392,-5.0072,0;5.8333,6.0666,0;3.32,4.3314,0;5.5678,3.024,0;2.6037,-.9989,0;3.9079,-.2477,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;1.299,-3.2486,0;-1.3015,-3.2503,0;.0023,-5.5027,0;-.4327,-.2506,0;-.4315,-1.7474,0;1.3005,-1.7479,0;1.2402,-5.9981,0;2.2402,-5.9956,0;1.7414,-6.4969,0;-2.3562,-4.0749,0;-2.8553,-4.9415,0;-3.039,-4.2587,0;
Duplicates	CHEMBL5196941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196941.sdf