CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189154 (2531206)

Formula C₁₉H₁₉N₃O₆S

MW 417.44

InChIKey MKIBFQBTIUMLSC-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.4892

PSA 145.28

MR 107.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.40656

PM7_Total_Energy_ev -5096.52728

PM7_Electronic_Energy_ev -38599.92623

PM7_Dipole_Debye 7.077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 404.29

PM7_COSMO_Volue_cubic_ang 457.54

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 3.570405831739962

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

SMILES c1ccc(cc1)S(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1ccccc1

InChI 1/C19H19N3O6S/c23-16-10-14(11-20-18(16)19(26)21-12-17(24)25)13-6-8-22(9-7-13)29(27,28)15-4-2-1-3-5-15/h1-6,10-11,23H,7-9,12H2,(H,21,26)(H,24,25)/f/h21,24H

InChI_3D 1S/C19H19N3O6S/c23-16-10-14(11-20-18(16)19(26)21-12-17(24)25)13-6-8-22(9-7-13)29(27,28)15-4-2-1-3-5-15/h1-6,10-11,23H,7-9,12H2,(H,21,26)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,12,17,16,18,6,7,19,13,8,10,9,15,11,14,20,22,21,27,24,28,23,25,26,29/E:(2,3)(4,5)(24,25)(27,28)/F:1,2,3,4,5,12,17,16,18,6,7,19,13,8,10,9,15,11,14,20,22,21,27,28,24,23,25,26,29/E:(2,3)(4,5)(27,28)/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;;s8d12;s11;;s12;s13;s17;s15;d7s11;s16s18;s14s19;d14;d15;;;s9;s15;s10s21d25d26;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;s27;s28;/rC:-6.9426,-3.0217,0;-6.9469,-2.0217,0;-6.0773,-3.523,0;-6.0771,-1.5178,0;-5.2075,-3.0191,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-5.203,-2.014,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;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;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3377,-1.5127,0;-7.3752,-3.2723,0;-7.3807,-1.773,0;-6.0773,-4.023,0;-6.0793,-1.0178,0;-4.7748,-3.2698,0;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 CHEMBL5189154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.sdf

Formula	C₁₉H₁₉N₃O₆S
MW	417.44
InChIKey	MKIBFQBTIUMLSC-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.4892
PSA	145.28
MR	107.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.40656
PM7_Total_Energy_ev	-5096.52728
PM7_Electronic_Energy_ev	-38599.92623
PM7_Dipole_Debye	7.077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	404.29
PM7_COSMO_Volue_cubic_ang	457.54
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	3.570405831739962
OPENEYE_Name	2-[[5-[(1~{R})-1-(benzenesulfonyl)-3,6-dihydro-2~{H}-pyridin-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)S(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1ccccc1
InChI	1/C19H19N3O6S/c23-16-10-14(11-20-18(16)19(26)21-12-17(24)25)13-6-8-22(9-7-13)29(27,28)15-4-2-1-3-5-15/h1-6,10-11,23H,7-9,12H2,(H,21,26)(H,24,25)/f/h21,24H
InChI_3D	1S/C19H19N3O6S/c23-16-10-14(11-20-18(16)19(26)21-12-17(24)25)13-6-8-22(9-7-13)29(27,28)15-4-2-1-3-5-15/h1-6,10-11,23H,7-9,12H2,(H,21,26)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,12,17,16,18,6,7,19,13,8,10,9,15,11,14,20,22,21,27,24,28,23,25,26,29/E:(2,3)(4,5)(24,25)(27,28)/F:1,2,3,4,5,12,17,16,18,6,7,19,13,8,10,9,15,11,14,20,22,21,27,28,24,23,25,26,29/E:(2,3)(4,5)(27,28)/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;;s8d12;s11;;s12;s13;s17;s15;d7s11;s16s18;s14s19;d14;d15;;;s9;s15;s10s21d25d26;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;s27;s28;/rC:-6.9426,-3.0217,0;-6.9469,-2.0217,0;-6.0773,-3.523,0;-6.0771,-1.5178,0;-5.2075,-3.0191,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-5.203,-2.014,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;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;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3377,-1.5127,0;-7.3752,-3.2723,0;-7.3807,-1.773,0;-6.0773,-4.023,0;-6.0793,-1.0178,0;-4.7748,-3.2698,0;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	CHEMBL5189154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189154.sdf