CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12255 (10007)

Formula C₁₄H₁₁ClN₂O₄

MW 306.7

InChIKey JGRXMPYUTJLTKT-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.3129

PSA 99.52

MR 76.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.34036

PM7_Total_Energy_ev -3688.39447

PM7_Electronic_Energy_ev -23083.69372

PM7_Dipole_Debye 4.54903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 332.12

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.597

PM7_Electronigativity_ev 5.597

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.7453860593017696

OPENEYE_Name 2-[[5-(3-chlorophenyl)-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid

SMILES c1cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)c1cccc(c1)Cl

InChI 1/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)

AuxInfo 1/1/N:1,2,3,5,4,6,14,7,8,10,9,13,11,12,21,15,16,19,18,20,17/E:(19,20)/F:1,2,3,5,4,6,14,7,8,10,9,13,11,12,21,15,16,19,20,18,17/rA:32nCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4s6s7;s4;d3s5;d9;s11;;s13;d6s11;s12s14;d12;d13;s9;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s16;s19;s20;/rC:-2.5959,-1.5088,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4768,-.0036,0;.8675,1.5027,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3442,.4938,0;-2.5938,-2.0088,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;

Duplicates DB12255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.sdf

Formula	C₁₄H₁₁ClN₂O₄
MW	306.7
InChIKey	JGRXMPYUTJLTKT-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.3129
PSA	99.52
MR	76.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.34036
PM7_Total_Energy_ev	-3688.39447
PM7_Electronic_Energy_ev	-23083.69372
PM7_Dipole_Debye	4.54903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	332.12
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.597
PM7_Electronigativity_ev	5.597
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.7453860593017696
OPENEYE_Name	2-[[5-(3-chlorophenyl)-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)c1cccc(c1)Cl
InChI	1/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)
AuxInfo	1/1/N:1,2,3,5,4,6,14,7,8,10,9,13,11,12,21,15,16,19,18,20,17/E:(19,20)/F:1,2,3,5,4,6,14,7,8,10,9,13,11,12,21,15,16,19,20,18,17/rA:32nCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4s6s7;s4;d3s5;d9;s11;;s13;d6s11;s12s14;d12;d13;s9;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s16;s19;s20;/rC:-2.5959,-1.5088,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4768,-.0036,0;.8675,1.5027,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3442,.4938,0;-2.5938,-2.0088,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;
Duplicates	DB12255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12255.sdf