CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13722_s0 (11501)

Formula C₁₃H₁₄ClNO₂

MW 251.71

InChIKey PIDSZXPFGCURGN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 2.38

logP 2.9693

PSA 40.54

MR 71.9718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.24703

PM7_Total_Energy_ev -2828.79914

PM7_Electronic_Energy_ev -17875.70482

PM7_Dipole_Debye 2.50162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 266.41

PM7_COSMO_Volue_cubic_ang 294.9

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.32841425389755

OPENEYE_Name (2~{S})-2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

SMILES c1cc(c(cc1C(C(=O)O)C)Cl)N2CC=CC2

Canonical_SMILES C[C@@H](c1ccc(c(c1)Cl)N1CC=CC1)C(=O)O

InChI 1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/t9-/m0/s1

AuxInfo 1/1/N:12,7,8,1,2,10,11,3,13,4,6,5,9,17,14,15,16/E:(2,3)(6,7)(16,17)/F:12,7,8,1,2,10,11,3,13,4,6,5,9,17,14,16,15/E:(2,3)(6,7)/rA:31cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;s8;;s4s9s12;s5s10s11;d9;s9;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s16;/rC:-.3751,4.0413,0;-.3735,3.0413,0;1.36,4.049,0;.4873,4.5477,0;.4993,2.5426,0;1.3705,3.0439,0;;1.0015,0,0;.471,7.2977,0;-.3065,.9518,0;1.3133,.9518,0;-.5231,6.2918,0;.4769,6.2977,0;.5008,1.5426,0;1.334,7.8028,0;-.398,7.7925,0;2.2387,2.5478,0;-.8092,4.2894,0;-.8058,2.79,0;1.7912,4.3022,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.5261,6.7918,0;-.5201,5.7918,0;-1.0231,6.2888,0;.9769,6.3007,0;-.401,8.2925,0;

Duplicates DB13722_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.sdf

Formula	C₁₃H₁₄ClNO₂
MW	251.71
InChIKey	PIDSZXPFGCURGN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	2.38
logP	2.9693
PSA	40.54
MR	71.9718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.24703
PM7_Total_Energy_ev	-2828.79914
PM7_Electronic_Energy_ev	-17875.70482
PM7_Dipole_Debye	2.50162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	266.41
PM7_COSMO_Volue_cubic_ang	294.9
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.32841425389755
OPENEYE_Name	(2~{S})-2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
SMILES	c1cc(c(cc1C(C(=O)O)C)Cl)N2CC=CC2
Canonical_SMILES	C[C@@H](c1ccc(c(c1)Cl)N1CC=CC1)C(=O)O
InChI	1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/t9-/m0/s1
AuxInfo	1/1/N:12,7,8,1,2,10,11,3,13,4,6,5,9,17,14,15,16/E:(2,3)(6,7)(16,17)/F:12,7,8,1,2,10,11,3,13,4,6,5,9,17,14,16,15/E:(2,3)(6,7)/rA:31cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;s8;;s4s9s12;s5s10s11;d9;s9;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s12;s13;s16;/rC:-.3751,4.0413,0;-.3735,3.0413,0;1.36,4.049,0;.4873,4.5477,0;.4993,2.5426,0;1.3705,3.0439,0;;1.0015,0,0;.471,7.2977,0;-.3065,.9518,0;1.3133,.9518,0;-.5231,6.2918,0;.4769,6.2977,0;.5008,1.5426,0;1.334,7.8028,0;-.398,7.7925,0;2.2387,2.5478,0;-.8092,4.2894,0;-.8058,2.79,0;1.7912,4.3022,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.5261,6.7918,0;-.5201,5.7918,0;-1.0231,6.2888,0;.9769,6.3007,0;-.401,8.2925,0;
Duplicates	DB13722_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13722_s0.sdf