CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194580 (2537197)

Formula C₁₇H₁₇N₃O₆S₂

MW 423.46

InChIKey WJIBYWJCKWURIE-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

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 0.02

logP 2.5507

PSA 173.52

MR 105.536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.38029

PM7_Total_Energy_ev -5000.35559

PM7_Electronic_Energy_ev -36823.18446

PM7_Dipole_Debye 2.86453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 396.21

PM7_COSMO_Volue_cubic_ang 449.05

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.5813649148778683

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

SMILES c1cc(sc1)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)c1cccs1

InChI 1/C17H17N3O6S2/c21-13-8-12(9-18-16(13)17(24)19-10-14(22)23)11-3-5-20(6-4-11)28(25,26)15-2-1-7-27-15/h1-3,7-9,21H,4-6,10H2,(H,19,24)(H,22,23)/f/h19,22H

InChI_3D 1S/C17H17N3O6S2/c21-13-8-12(9-18-16(13)17(24)19-10-14(22)23)11-3-5-20(6-4-11)28(25,26)15-2-1-7-27-15/h1-3,7-9,21H,4-6,10H2,(H,19,24)(H,22,23)

AuxInfo 1/1/N:1,2,10,15,14,16,5,3,4,17,11,6,7,13,9,8,12,18,20,19,25,22,26,21,23,24,27,28/E:(22,23)(25,26)/F:1,2,10,15,14,16,5,3,4,17,11,6,7,13,9,8,12,18,20,19,25,26,22,21,23,24,27,28/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d7;d2;;s6d10;s8;;s10;s11;s15;s13;d4s8;s14s16;s12s17;d12;d13;;;s7;s13;s5s9;s9s19d23d24;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s20;s25;s26;/rC:-6.2863,-3.2211,0;-5.3072,-3.0101,0;;-.8675,1.5027,0;-6.7864,-2.3553,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.203,-2.014,0;-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;-6.1217,-1.6077,0;-4.3377,-1.5127,0;-6.4889,-3.6782,0;-4.9351,-3.3441,0;0,-.5,0;-1.3012,1.7514,0;-7.2839,-2.3046,0;-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 CHEMBL5194580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.sdf

Formula	C₁₇H₁₇N₃O₆S₂
MW	423.46
InChIKey	WJIBYWJCKWURIE-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
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	0.02
logP	2.5507
PSA	173.52
MR	105.536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.38029
PM7_Total_Energy_ev	-5000.35559
PM7_Electronic_Energy_ev	-36823.18446
PM7_Dipole_Debye	2.86453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	396.21
PM7_COSMO_Volue_cubic_ang	449.05
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.5813649148778683
OPENEYE_Name	2-[[3-hydroxy-5-[(1~{R})-1-(2-thienylsulfonyl)-3,6-dihydro-2~{H}-pyridin-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(sc1)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)c1cccs1
InChI	1/C17H17N3O6S2/c21-13-8-12(9-18-16(13)17(24)19-10-14(22)23)11-3-5-20(6-4-11)28(25,26)15-2-1-7-27-15/h1-3,7-9,21H,4-6,10H2,(H,19,24)(H,22,23)/f/h19,22H
InChI_3D	1S/C17H17N3O6S2/c21-13-8-12(9-18-16(13)17(24)19-10-14(22)23)11-3-5-20(6-4-11)28(25,26)15-2-1-7-27-15/h1-3,7-9,21H,4-6,10H2,(H,19,24)(H,22,23)
AuxInfo	1/1/N:1,2,10,15,14,16,5,3,4,17,11,6,7,13,9,8,12,18,20,19,25,22,26,21,23,24,27,28/E:(22,23)(25,26)/F:1,2,10,15,14,16,5,3,4,17,11,6,7,13,9,8,12,18,20,19,25,26,22,21,23,24,27,28/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d7;d2;;s6d10;s8;;s10;s11;s15;s13;d4s8;s14s16;s12s17;d12;d13;;;s7;s13;s5s9;s9s19d23d24;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s20;s25;s26;/rC:-6.2863,-3.2211,0;-5.3072,-3.0101,0;;-.8675,1.5027,0;-6.7864,-2.3553,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.203,-2.014,0;-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;-6.1217,-1.6077,0;-4.3377,-1.5127,0;-6.4889,-3.6782,0;-4.9351,-3.3441,0;0,-.5,0;-1.3012,1.7514,0;-7.2839,-2.3046,0;-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	CHEMBL5194580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194580.sdf