CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04828 (5161)

Formula C₁₅H₁₄ClNO₃

MW 291.73

InChIKey ZXVNMYWKKDOREA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

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 2.21

logP 2.845

PSA 59.3

MR 77.0893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.96197

PM7_Total_Energy_ev -3370.2486

PM7_Electronic_Energy_ev -22459.47219

PM7_Dipole_Debye 3.93225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 299.02

PM7_COSMO_Volue_cubic_ang 337.28

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.1258367353193575

OPENEYE_Name 2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetic acid

SMILES c1cc(ccc1C(=O)c2c(cc(n2C)CC(=O)O)C)Cl

Canonical_SMILES OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C

InChI 1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:13,14,1,2,3,4,5,15,7,6,8,10,12,9,11,20,16,18,19,17/E:(3,4)(5,6)(18,19)/F:13,14,1,2,3,4,5,15,7,6,8,10,12,9,11,20,16,19,18,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d7;d5;s6s9;;s7;;s10s12;s9s10s14;d11;d12;s12;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:4.5143,.3971,0;3.3515,-.8906,0;5.2603,-.2765,0;4.0976,-1.5642,0;;3.5636,.0867,0;1.0015,0,0;5.0558,-1.2606,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-2.2089,1.5691,0;1.5883,-.8097,0;.4993,2.5426,0;-1.2577,1.2604,0;.5008,1.5426,0;2.4741,2.2373,0;-2.4172,2.5471,0;-2.9517,.8996,0;5.798,-1.9308,0;4.6182,.8862,0;2.8756,-1.0437,0;5.7356,-.1213,0;3.9915,-2.0529,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;

Duplicates DB04828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.sdf

Formula	C₁₅H₁₄ClNO₃
MW	291.73
InChIKey	ZXVNMYWKKDOREA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
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	2.21
logP	2.845
PSA	59.3
MR	77.0893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.96197
PM7_Total_Energy_ev	-3370.2486
PM7_Electronic_Energy_ev	-22459.47219
PM7_Dipole_Debye	3.93225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	299.02
PM7_COSMO_Volue_cubic_ang	337.28
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.1258367353193575
OPENEYE_Name	2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetic acid
SMILES	c1cc(ccc1C(=O)c2c(cc(n2C)CC(=O)O)C)Cl
Canonical_SMILES	OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
InChI	1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:13,14,1,2,3,4,5,15,7,6,8,10,12,9,11,20,16,18,19,17/E:(3,4)(5,6)(18,19)/F:13,14,1,2,3,4,5,15,7,6,8,10,12,9,11,20,16,19,18,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d7;d5;s6s9;;s7;;s10s12;s9s10s14;d11;d12;s12;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:4.5143,.3971,0;3.3515,-.8906,0;5.2603,-.2765,0;4.0976,-1.5642,0;;3.5636,.0867,0;1.0015,0,0;5.0558,-1.2606,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-2.2089,1.5691,0;1.5883,-.8097,0;.4993,2.5426,0;-1.2577,1.2604,0;.5008,1.5426,0;2.4741,2.2373,0;-2.4172,2.5471,0;-2.9517,.8996,0;5.798,-1.9308,0;4.6182,.8862,0;2.8756,-1.0437,0;5.7356,-.1213,0;3.9915,-2.0529,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;
Duplicates	DB04828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04828.sdf