CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103922_m2 (4040)

Formula C₁₆H₁₂ClN₄O₃

MW 343.75

InChIKey DXOXWVFFADNUOW-REXSLDNANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.3434

PSA 97.11

MR 88.4305

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.05898

PM7_Total_Energy_ev -4026.10811

PM7_Electronic_Energy_ev -28304.13828

PM7_Dipole_Debye 21.42779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.38

PM7_LUMO_Energy_ev 0.961

PM7_COSMO_Area_square_ang 339.23

PM7_COSMO_Volue_cubic_ang 373.19

PM7_Electron_Affinity_ev -0.961

PM7_Ionization_Energy_ev 5.38

PM7_Energy_Gap_ev 6.341

PM7_Global_Hardness_ev 3.1705

PM7_Global_Softness_ev 0.31540766440624507

PM7_Chemical_Potential_ev -2.2095

PM7_Electronigativity_ev 2.2095

PM7_Back_Donation_Energy_ev -0.792625

PM7_Electrophilicity_ev 0.76989280082006

OPENEYE_Name 2-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]amino]acetate

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCC(=O)[O-]

Canonical_SMILES O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)NCC(=O)O

InChI 1/C16H13ClN4O3/c17-11-5-3-10(4-6-11)15-20-12-2-1-7-18-16(12)21(15)9-13(22)19-8-14(23)24/h1-7H,8-9H2,(H,19,22)(H,23,24)/p-1/fC16H12ClN4O3/h19H/q-1

InChI_3D 1S/C16H13ClN4O3/c17-11-5-3-10(4-6-11)15-20-12-2-1-7-18-16(12)21(15)9-13(22)19-8-14(23)24/h1-7H,8-9H2,(H,19,22)(H,23,24)

AuxInfo 1/1/N:1,4,2,3,5,6,7,16,15,8,10,9,13,14,12,11,24,17,20,18,19,22,21,23/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNO-OOClHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;d7s11;s9d12;s11s12s15;s13s16;s14;d13;d14;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s20;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.9078,-5.3306,0;3.0028,-2.2695,0;4.5988,-4.3796,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;5.886,-5.5386,0;2.6426,-3.9637,0;4.2387,-6.0738,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.1233,-4.5341,0;5.0744,-4.2251,0;4.6245,-3.0569,0;

Duplicates CHEMBL103922_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.sdf

Formula	C₁₆H₁₂ClN₄O₃
MW	343.75
InChIKey	DXOXWVFFADNUOW-REXSLDNANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.3434
PSA	97.11
MR	88.4305
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.05898
PM7_Total_Energy_ev	-4026.10811
PM7_Electronic_Energy_ev	-28304.13828
PM7_Dipole_Debye	21.42779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.38
PM7_LUMO_Energy_ev	0.961
PM7_COSMO_Area_square_ang	339.23
PM7_COSMO_Volue_cubic_ang	373.19
PM7_Electron_Affinity_ev	-0.961
PM7_Ionization_Energy_ev	5.38
PM7_Energy_Gap_ev	6.341
PM7_Global_Hardness_ev	3.1705
PM7_Global_Softness_ev	0.31540766440624507
PM7_Chemical_Potential_ev	-2.2095
PM7_Electronigativity_ev	2.2095
PM7_Back_Donation_Energy_ev	-0.792625
PM7_Electrophilicity_ev	0.76989280082006
OPENEYE_Name	2-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]amino]acetate
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)NCC(=O)[O-]
Canonical_SMILES	O=C(Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)NCC(=O)O
InChI	1/C16H13ClN4O3/c17-11-5-3-10(4-6-11)15-20-12-2-1-7-18-16(12)21(15)9-13(22)19-8-14(23)24/h1-7H,8-9H2,(H,19,22)(H,23,24)/p-1/fC16H12ClN4O3/h19H/q-1
InChI_3D	1S/C16H13ClN4O3/c17-11-5-3-10(4-6-11)15-20-12-2-1-7-18-16(12)21(15)9-13(22)19-8-14(23)24/h1-7H,8-9H2,(H,19,22)(H,23,24)
AuxInfo	1/1/N:1,4,2,3,5,6,7,16,15,8,10,9,13,14,12,11,24,17,20,18,19,22,21,23/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNO-OOClHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;s13;s14;d7s11;s9d12;s11s12s15;s13s16;s14;d13;d14;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s20;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;4.9078,-5.3306,0;3.0028,-2.2695,0;4.5988,-4.3796,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;5.886,-5.5386,0;2.6426,-3.9637,0;4.2387,-6.0738,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.1233,-4.5341,0;5.0744,-4.2251,0;4.6245,-3.0569,0;
Duplicates	CHEMBL103922_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103922_m2.sdf