CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07296 (6709)

Formula C₂₁H₁₃ClO₃

MW 348.78

InChIKey PLGHLEBIWUQEPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.3602

PSA 46.53

MR 99.0178

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.33816

PM7_Total_Energy_ev -3905.7021

PM7_Electronic_Energy_ev -27875.58289

PM7_Dipole_Debye 4.5841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 350.56

PM7_COSMO_Volue_cubic_ang 389.91

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 3.7629543070127003

OPENEYE_Name (5~{Z})-3-(4-chlorophenyl)-4-hydroxy-5-(1-naphthylmethylene)furan-2-one

SMILES c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O

Canonical_SMILES Clc1ccc(cc1)C1=C(O)/C(=C/c2cccc3c2cccc3)/OC1=O

InChI 1/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H

InChI_3D 1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-

AuxInfo 1/0/N:1,2,3,4,6,9,5,7,8,10,11,21,12,14,15,16,13,19,17,18,20,25,24,22,23/E:(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;s10d11;s14;d17;s18;s17;s15w19;d20;s19s20;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;/rC:5.3367,3.1642,0;5.1236,2.1814,0;1.9403,3.8984,0;4.594,3.8346,0;4.1678,1.869,0;2.8977,4.2035,0;-.1806,-1.7212,0;-1.583,-.6995,0;1.7285,2.9152,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.639,3.5323,0;3.4272,2.5492,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7727,-2.4331,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-2.3615,-3.2414,0;5.8126,3.3175,0;5.4947,1.8464,0;1.5701,4.2345,0;4.7001,4.3232,0;4.0618,1.3803,0;3.0037,4.6922,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.2524,2.7625,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;2.6359,.9244,0;1.3844,-1.2663,0;

Duplicates DB07296

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.sdf

Formula	C₂₁H₁₃ClO₃
MW	348.78
InChIKey	PLGHLEBIWUQEPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.3602
PSA	46.53
MR	99.0178
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.33816
PM7_Total_Energy_ev	-3905.7021
PM7_Electronic_Energy_ev	-27875.58289
PM7_Dipole_Debye	4.5841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	350.56
PM7_COSMO_Volue_cubic_ang	389.91
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	3.7629543070127003
OPENEYE_Name	(5~{Z})-3-(4-chlorophenyl)-4-hydroxy-5-(1-naphthylmethylene)furan-2-one
SMILES	c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O
Canonical_SMILES	Clc1ccc(cc1)C1=C(O)/C(=C/c2cccc3c2cccc3)/OC1=O
InChI	1/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H
InChI_3D	1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
AuxInfo	1/0/N:1,2,3,4,6,9,5,7,8,10,11,21,12,14,15,16,13,19,17,18,20,25,24,22,23/E:(8,9)(10,11)/rA:38nCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;s10d11;s14;d17;s18;s17;s15w19;d20;s19s20;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;/rC:5.3367,3.1642,0;5.1236,2.1814,0;1.9403,3.8984,0;4.594,3.8346,0;4.1678,1.869,0;2.8977,4.2035,0;-.1806,-1.7212,0;-1.583,-.6995,0;1.7285,2.9152,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.639,3.5323,0;3.4272,2.5492,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7727,-2.4331,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-2.3615,-3.2414,0;5.8126,3.3175,0;5.4947,1.8464,0;1.5701,4.2345,0;4.7001,4.3232,0;4.0618,1.3803,0;3.0037,4.6922,0;.3166,-1.7734,0;-1.7851,-.2422,0;1.2524,2.7625,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;2.6359,.9244,0;1.3844,-1.2663,0;
Duplicates	DB07296
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07296.sdf