CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07308 (6724)

Formula C₁₂H₉ClO₃

MW 236.65

InChIKey YRUPEIZURHOLHV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 2.37

logP 3.222

PSA 50.44

MR 60.1303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.81246

PM7_Total_Energy_ev -2747.45994

PM7_Electronic_Energy_ev -15539.79386

PM7_Dipole_Debye 1.70333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 247.11

PM7_COSMO_Volue_cubic_ang 263.18

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 3.006168956348327

OPENEYE_Name 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

SMILES c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl

Canonical_SMILES Clc1ccccc1Cc1ccc(o1)C(=O)O

InChI 1/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,6,5,12,7,10,8,9,11,16,13,15,14/E:(14,15)/F:1,2,3,4,6,5,12,7,10,8,9,11,16,15,13,14/rA:25nCCCCCCCCCCCCOOOClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s9;s7s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s15;/rC:4.3752,2.8585,0;5.1214,2.1926,0;3.4237,2.5507,0;4.9139,1.2091,0;;1.0015,0,0;3.2163,1.5672,0;3.9603,.8914,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-2.0006,.591,0;3.7539,-.0871,0;4.4784,3.3477,0;5.5965,2.3486,0;3.0521,2.8853,0;5.287,.8762,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;-2.4761,.7453,0;

Duplicates DB07308

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.sdf

Formula	C₁₂H₉ClO₃
MW	236.65
InChIKey	YRUPEIZURHOLHV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	2.37
logP	3.222
PSA	50.44
MR	60.1303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.81246
PM7_Total_Energy_ev	-2747.45994
PM7_Electronic_Energy_ev	-15539.79386
PM7_Dipole_Debye	1.70333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	247.11
PM7_COSMO_Volue_cubic_ang	263.18
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	3.006168956348327
OPENEYE_Name	5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
SMILES	c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl
Canonical_SMILES	Clc1ccccc1Cc1ccc(o1)C(=O)O
InChI	1/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,6,5,12,7,10,8,9,11,16,13,15,14/E:(14,15)/F:1,2,3,4,6,5,12,7,10,8,9,11,16,15,13,14/rA:25nCCCCCCCCCCCCOOOClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s9;s7s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s15;/rC:4.3752,2.8585,0;5.1214,2.1926,0;3.4237,2.5507,0;4.9139,1.2091,0;;1.0015,0,0;3.2163,1.5672,0;3.9603,.8914,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;.5008,1.5426,0;-2.0006,.591,0;3.7539,-.0871,0;4.4784,3.3477,0;5.5965,2.3486,0;3.0521,2.8853,0;5.287,.8762,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;-2.4761,.7453,0;
Duplicates	DB07308
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07308.sdf