CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11644 (9345)

Formula C₁₄H₇Cl₂NO₃

MW 308.12

InChIKey TXEIIPDJKFWEEC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.4998

PSA 63.33

MR 76.4243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.18962

PM7_Total_Energy_ev -3418.96642

PM7_Electronic_Energy_ev -20486.94088

PM7_Dipole_Debye 1.79368

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 311.96

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.864

PM7_Electronigativity_ev 5.864

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 4.287593017456359

OPENEYE_Name 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)c1nc2c(o1)cc(cc2)C(=O)O

InChI 1/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/f/h18H

InChI_3D 1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,12,9,10,13,14,19,20,15,16,18,17/E:(3,4)(9,10)(15,16)(18,19)/F:1,2,3,4,5,6,8,7,11,12,9,10,13,14,19,20,15,18,16,17/E:(3,4)(9,10)(15,16)/rA:27nCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;;;;d3s4;s1d5;s2;s5d9;s3d6;d4s6;s7;s8;s9d13;d14;s10s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s18;/rC:;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;6.291,.5026,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;-.8675,1.5032,0;2.6938,-.3125,0;-.8705,2.5032,0;2.6938,1.3169,0;-1.732,1.0007,0;6.2847,-1.2347,0;6.296,2.242,0;-.4327,-.2506,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;6.791,.5004,0;-2.1658,1.2494,0;

Duplicates DB11644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.sdf

Formula	C₁₄H₇Cl₂NO₃
MW	308.12
InChIKey	TXEIIPDJKFWEEC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.4998
PSA	63.33
MR	76.4243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.18962
PM7_Total_Energy_ev	-3418.96642
PM7_Electronic_Energy_ev	-20486.94088
PM7_Dipole_Debye	1.79368
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	311.96
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.864
PM7_Electronigativity_ev	5.864
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	4.287593017456359
OPENEYE_Name	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)c1nc2c(o1)cc(cc2)C(=O)O
InChI	1/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/f/h18H
InChI_3D	1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,12,9,10,13,14,19,20,15,16,18,17/E:(3,4)(9,10)(15,16)(18,19)/F:1,2,3,4,5,6,8,7,11,12,9,10,13,14,19,20,15,18,16,17/E:(3,4)(9,10)(15,16)/rA:27nCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;;;;d3s4;s1d5;s2;s5d9;s3d6;d4s6;s7;s8;s9d13;d14;s10s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s18;/rC:;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;6.291,.5026,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;-.8675,1.5032,0;2.6938,-.3125,0;-.8705,2.5032,0;2.6938,1.3169,0;-1.732,1.0007,0;6.2847,-1.2347,0;6.296,2.242,0;-.4327,-.2506,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;6.791,.5004,0;-2.1658,1.2494,0;
Duplicates	DB11644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11644.sdf