CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197349 (2540217)

Formula C₂₇H₁₉ClO₅

MW 458.9

InChIKey PPHKMHMVYFIODG-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 6.69

logP 7.0472

PSA 61.81

MR 131.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.47909

PM7_Total_Energy_ev -5313.51586

PM7_Electronic_Energy_ev -41764.85127

PM7_Dipole_Debye 8.9783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 465.77

PM7_COSMO_Volue_cubic_ang 517.79

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.3753393707373567

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

SMILES c1cc(cc(c1)Cl)c2cc3c(o2)ccc4c3oc(=O)cc4C=Cc5cc(cc(c5)OC)OC

Canonical_SMILES COc1cc(/C=C/c2cc(=O)oc3c2ccc2c3cc(o2)c2cccc(c2)Cl)cc(c1)OC

InChI 1/C27H19ClO5/c1-30-20-10-16(11-21(14-20)31-2)6-7-17-13-26(29)33-27-22(17)8-9-24-23(27)15-25(32-24)18-4-3-5-19(28)12-18/h3-15H,1-2H3

InChI_3D 1S/C27H19ClO5/c1-30-20-10-16(11-21(14-20)31-2)6-7-17-13-26(29)33-27-22(17)8-9-24-23(27)15-25(32-24)18-4-3-5-19(28)12-18/h3-15H,1-2H3/b7-6+

AuxInfo 1/0/N:26,27,1,2,5,24,25,3,4,8,9,7,21,10,6,14,22,12,19,17,18,13,11,15,20,23,16,33,28,31,32,29,30/E:(1,2)(10,11)(20,21)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s6;s2d7;s3;d8s9;s4d11;s11d13;s8d10;d9s10;d5s7;d6s12;;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:4.3228,5.1993,0;3.8238,4.3327,0;2.6038,-.4989,0;3.4748,.0022,0;5.328,5.1976,0;2.814,2.4976,0;5.325,3.4626,0;.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;5.8342,4.3292,0;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;6.8342,4.3274,0;4.073,5.6324,0;3.3238,4.3336,0;2.6037,-.9989,0;3.9079,-.2477,0;5.5775,5.6309,0;2.4806,2.8702,0;5.5729,3.0284,0;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 CHEMBL5197349

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.sdf

Formula	C₂₇H₁₉ClO₅
MW	458.9
InChIKey	PPHKMHMVYFIODG-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	6.69
logP	7.0472
PSA	61.81
MR	131.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.47909
PM7_Total_Energy_ev	-5313.51586
PM7_Electronic_Energy_ev	-41764.85127
PM7_Dipole_Debye	8.9783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	465.77
PM7_COSMO_Volue_cubic_ang	517.79
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.3753393707373567
OPENEYE_Name	8-(3-chlorophenyl)-4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]furo[2,3-h]chromen-2-one
SMILES	c1cc(cc(c1)Cl)c2cc3c(o2)ccc4c3oc(=O)cc4C=Cc5cc(cc(c5)OC)OC
Canonical_SMILES	COc1cc(/C=C/c2cc(=O)oc3c2ccc2c3cc(o2)c2cccc(c2)Cl)cc(c1)OC
InChI	1/C27H19ClO5/c1-30-20-10-16(11-21(14-20)31-2)6-7-17-13-26(29)33-27-22(17)8-9-24-23(27)15-25(32-24)18-4-3-5-19(28)12-18/h3-15H,1-2H3
InChI_3D	1S/C27H19ClO5/c1-30-20-10-16(11-21(14-20)31-2)6-7-17-13-26(29)33-27-22(17)8-9-24-23(27)15-25(32-24)18-4-3-5-19(28)12-18/h3-15H,1-2H3/b7-6+
AuxInfo	1/0/N:26,27,1,2,5,24,25,3,4,8,9,7,21,10,6,14,22,12,19,17,18,13,11,15,20,23,16,33,28,31,32,29,30/E:(1,2)(10,11)(20,21)(30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s6;s2d7;s3;d8s9;s4d11;s11d13;s8d10;d9s10;d5s7;d6s12;;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:4.3228,5.1993,0;3.8238,4.3327,0;2.6038,-.4989,0;3.4748,.0022,0;5.328,5.1976,0;2.814,2.4976,0;5.325,3.4626,0;.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;5.8342,4.3292,0;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;6.8342,4.3274,0;4.073,5.6324,0;3.3238,4.3336,0;2.6037,-.9989,0;3.9079,-.2477,0;5.5775,5.6309,0;2.4806,2.8702,0;5.5729,3.0284,0;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	CHEMBL5197349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197349.sdf