CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193746 (2536286)

Formula C₂₀H₁₈ClN₃O₅

MW 415.83

InChIKey JOOJLNXKDJMSMX-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5133

PSA 119.83

MR 109.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.51666

PM7_Total_Energy_ev -5001.22721

PM7_Electronic_Energy_ev -37199.15135

PM7_Dipole_Debye 3.12694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 413.15

PM7_COSMO_Volue_cubic_ang 459.89

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -5.4955

PM7_Electronigativity_ev 5.4955

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 3.6540254385964914

OPENEYE_Name 2-[[5-[1-(4-chlorobenzoyl)-3,6-dihydro-2~{H}-pyridin-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid

SMILES c1cc(ccc1C(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)Cl

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)C(=O)c1ccc(cc1)Cl

InChI 1/C20H18ClN3O5/c21-15-3-1-13(2-4-15)20(29)24-7-5-12(6-8-24)14-9-16(25)18(22-10-14)19(28)23-11-17(26)27/h1-5,9-10,25H,6-8,11H2,(H,23,28)(H,26,27)/f/h23,26H

InChI_3D 1S/C20H18ClN3O5/c21-15-3-1-13(2-4-15)20(29)24-7-5-12(6-8-24)14-9-16(25)18(22-10-14)19(28)23-11-17(26)27/h1-5,9-10,25H,6-8,11H2,(H,23,28)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,12,18,17,19,5,6,20,13,8,7,10,9,16,11,15,14,29,21,23,22,27,26,28,25,24/E:(1,2)(3,4)(26,27)/F:1,2,3,4,12,18,17,19,5,6,20,13,8,7,10,9,16,11,15,14,29,21,23,22,27,28,26,25,24/E:(1,2)(3,4)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;s3d4;d9;;s7d12;s8;s11;;s12;s13;s18;s16;d6s11;s14s17s19;s15s20;d14;d15;d16;s9;s16;s10;s1;s2;s3;s4;s5;s6;s12;s17;s17;s18;s18;s19;s19;s20;s20;s23;s27;s28;/rC:-6.7184,-1.1437,0;-5.8531,.3601,0;-7.5896,-.6424,0;-6.7243,.8614,0;;-.8675,1.5027,0;-.8675,.4975,0;-5.8545,-.6399,0;.8675,.4975,0;-7.597,.3627,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;-4.3377,-1.5127,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;2.6054,3.4976,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;-4.3362,-2.5127,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-8.4638,.8615,0;-6.7169,-1.6437,0;-5.42,.6101,0;-8.0215,-.8943,0;-6.7236,1.3614,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;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 CHEMBL5193746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.sdf

Formula	C₂₀H₁₈ClN₃O₅
MW	415.83
InChIKey	JOOJLNXKDJMSMX-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5133
PSA	119.83
MR	109.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.51666
PM7_Total_Energy_ev	-5001.22721
PM7_Electronic_Energy_ev	-37199.15135
PM7_Dipole_Debye	3.12694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	413.15
PM7_COSMO_Volue_cubic_ang	459.89
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-5.4955
PM7_Electronigativity_ev	5.4955
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	3.6540254385964914
OPENEYE_Name	2-[[5-[1-(4-chlorobenzoyl)-3,6-dihydro-2~{H}-pyridin-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(ccc1C(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)Cl
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)C(=O)c1ccc(cc1)Cl
InChI	1/C20H18ClN3O5/c21-15-3-1-13(2-4-15)20(29)24-7-5-12(6-8-24)14-9-16(25)18(22-10-14)19(28)23-11-17(26)27/h1-5,9-10,25H,6-8,11H2,(H,23,28)(H,26,27)/f/h23,26H
InChI_3D	1S/C20H18ClN3O5/c21-15-3-1-13(2-4-15)20(29)24-7-5-12(6-8-24)14-9-16(25)18(22-10-14)19(28)23-11-17(26)27/h1-5,9-10,25H,6-8,11H2,(H,23,28)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,12,18,17,19,5,6,20,13,8,7,10,9,16,11,15,14,29,21,23,22,27,26,28,25,24/E:(1,2)(3,4)(26,27)/F:1,2,3,4,12,18,17,19,5,6,20,13,8,7,10,9,16,11,15,14,29,21,23,22,27,28,26,25,24/E:(1,2)(3,4)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;s3d4;d9;;s7d12;s8;s11;;s12;s13;s18;s16;d6s11;s14s17s19;s15s20;d14;d15;d16;s9;s16;s10;s1;s2;s3;s4;s5;s6;s12;s17;s17;s18;s18;s19;s19;s20;s20;s23;s27;s28;/rC:-6.7184,-1.1437,0;-5.8531,.3601,0;-7.5896,-.6424,0;-6.7243,.8614,0;;-.8675,1.5027,0;-.8675,.4975,0;-5.8545,-.6399,0;.8675,.4975,0;-7.597,.3627,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;-4.3377,-1.5127,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;2.6054,3.4976,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;-4.3362,-2.5127,0;2.5995,1.4976,0;4.3375,3.4925,0;1.7328,-.0038,0;3.4759,4.995,0;-8.4638,.8615,0;-6.7169,-1.6437,0;-5.42,.6101,0;-8.0215,-.8943,0;-6.7236,1.3614,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;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	CHEMBL5193746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193746.sdf