CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196989 (2539837)

Formula C₂₅H₁₉NO₅

MW 413.43

InChIKey WFTVUQLBMKWHJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.4655

PSA 72.91

MR 119.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.80083

PM7_Total_Energy_ev -4987.43256

PM7_Electronic_Energy_ev -39761.88796

PM7_Dipole_Debye 4.94593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 423.41

PM7_COSMO_Volue_cubic_ang 487.05

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 6.789

PM7_Global_Hardness_ev 3.3945

PM7_Global_Softness_ev 0.29459419649432905

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -0.848625

PM7_Electrophilicity_ev 3.8184375092060687

OPENEYE_Name 2-[3-[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)c3cccc(c3)C(=O)C=Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)c2cccc(c2)N2C(=O)c3c(C2=O)cccc3)ccc1OC

InChI 1/C25H19NO5/c1-30-22-13-11-16(14-23(22)31-2)10-12-21(27)17-6-5-7-18(15-17)26-24(28)19-8-3-4-9-20(19)25(26)29/h3-15H,1-2H3

InChI_3D 1S/C25H19NO5/c1-30-22-13-11-16(14-23(22)31-2)10-12-21(27)17-6-5-7-18(15-17)26-24(28)19-8-3-4-9-20(19)25(26)29/h3-15H,1-2H3/b12-10+

AuxInfo 1/0/N:24,25,1,2,3,6,8,4,5,21,7,22,9,11,10,15,14,16,12,13,23,17,18,19,20,26,29,27,28,30,31/E:(3,4)(8,9)(19,20)(24,25)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d10;s7d11;d8s10;s9;s11d17;s12;s13;s15;w21;s14s22;;;s16s19s20;d19;d20;d23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;0,-1.0058,0;5.7986,.364,0;.868,.5079,0;.868,-1.5037,0;6.2962,-.5034,0;9.3013,-2.2324,0;4.7934,.364,0;10.3013,-2.2265,0;4.7936,-1.371,0;9.3065,-3.9675,0;1.736,0,0;1.736,-1.0071,0;5.7988,-1.371,0;8.8014,-3.0985,0;4.2858,-.5035,0;10.8065,-3.0956,0;10.3117,-3.9705,0;2.6938,.311,0;2.6938,-1.3184,0;7.8014,-3.1,0;7.3001,-2.2347,0;6.3001,-2.2362,0;12.3014,-2.2207,0;11.8142,-4.832,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8014,-3.103,0;11.8065,-3.0897,0;10.8142,-4.835,0;-.4337,.2487,0;-.4327,-1.2564,0;6.0493,.7967,0;.868,1.0079,0;.8677,-2.0037,0;6.7962,-.5034,0;9.05,-1.8001,0;4.5447,.7977,0;10.5494,-1.7924,0;4.5449,-1.8048,0;9.0565,-4.4005,0;7.552,-3.5334,0;7.5494,-1.8013,0;11.8669,-1.9733,0;12.5488,-1.7862,0;12.7359,-2.4681,0;11.8128,-4.332,0;11.8157,-5.332,0;12.3142,-4.8306,0;

Duplicates CHEMBL5196989

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.sdf

Formula	C₂₅H₁₉NO₅
MW	413.43
InChIKey	WFTVUQLBMKWHJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.4655
PSA	72.91
MR	119.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.80083
PM7_Total_Energy_ev	-4987.43256
PM7_Electronic_Energy_ev	-39761.88796
PM7_Dipole_Debye	4.94593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	423.41
PM7_COSMO_Volue_cubic_ang	487.05
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	6.789
PM7_Global_Hardness_ev	3.3945
PM7_Global_Softness_ev	0.29459419649432905
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-0.848625
PM7_Electrophilicity_ev	3.8184375092060687
OPENEYE_Name	2-[3-[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)c3cccc(c3)C(=O)C=Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)c2cccc(c2)N2C(=O)c3c(C2=O)cccc3)ccc1OC
InChI	1/C25H19NO5/c1-30-22-13-11-16(14-23(22)31-2)10-12-21(27)17-6-5-7-18(15-17)26-24(28)19-8-3-4-9-20(19)25(26)29/h3-15H,1-2H3
InChI_3D	1S/C25H19NO5/c1-30-22-13-11-16(14-23(22)31-2)10-12-21(27)17-6-5-7-18(15-17)26-24(28)19-8-3-4-9-20(19)25(26)29/h3-15H,1-2H3/b12-10+
AuxInfo	1/0/N:24,25,1,2,3,6,8,4,5,21,7,22,9,11,10,15,14,16,12,13,23,17,18,19,20,26,29,27,28,30,31/E:(3,4)(8,9)(19,20)(24,25)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d10;s7d11;d8s10;s9;s11d17;s12;s13;s15;w21;s14s22;;;s16s19s20;d19;d20;d23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;0,-1.0058,0;5.7986,.364,0;.868,.5079,0;.868,-1.5037,0;6.2962,-.5034,0;9.3013,-2.2324,0;4.7934,.364,0;10.3013,-2.2265,0;4.7936,-1.371,0;9.3065,-3.9675,0;1.736,0,0;1.736,-1.0071,0;5.7988,-1.371,0;8.8014,-3.0985,0;4.2858,-.5035,0;10.8065,-3.0956,0;10.3117,-3.9705,0;2.6938,.311,0;2.6938,-1.3184,0;7.8014,-3.1,0;7.3001,-2.2347,0;6.3001,-2.2362,0;12.3014,-2.2207,0;11.8142,-4.832,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8014,-3.103,0;11.8065,-3.0897,0;10.8142,-4.835,0;-.4337,.2487,0;-.4327,-1.2564,0;6.0493,.7967,0;.868,1.0079,0;.8677,-2.0037,0;6.7962,-.5034,0;9.05,-1.8001,0;4.5447,.7977,0;10.5494,-1.7924,0;4.5449,-1.8048,0;9.0565,-4.4005,0;7.552,-3.5334,0;7.5494,-1.8013,0;11.8669,-1.9733,0;12.5488,-1.7862,0;12.7359,-2.4681,0;11.8128,-4.332,0;11.8157,-5.332,0;12.3142,-4.8306,0;
Duplicates	CHEMBL5196989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196989.sdf