CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197483 (2540352)

Formula C₂₃H₂₁N₃O₆S

MW 467.5

InChIKey HYXWJAJIFRJOAM-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

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 0.99

logP 3.6424

PSA 145.28

MR 125.165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.95577

PM7_Total_Energy_ev -5614.6536

PM7_Electronic_Energy_ev -46250.61328

PM7_Dipole_Debye 3.50822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 516.63

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.549718523924356

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

SMILES c1ccc2c(c1)cccc2S(=O)(=O)N3CC=C(CC3)c4cc(c(nc4)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1cccc2c1cccc2

InChI 1/C23H21N3O6S/c27-19-12-17(13-24-22(19)23(30)25-14-21(28)29)15-8-10-26(11-9-15)33(31,32)20-7-3-5-16-4-1-2-6-18(16)20/h1-8,12-13,27H,9-11,14H2,(H,25,30)(H,28,29)/f/h25,28H

InChI_3D 1S/C23H21N3O6S/c27-19-12-17(13-24-22(19)23(30)25-14-21(28)29)15-8-10-26(11-9-15)33(31,32)20-7-3-5-16-4-1-2-6-18(16)20/h1-8,12-13,27H,9-11,14H2,(H,25,30)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,6,5,7,16,21,20,22,8,9,23,17,10,12,11,13,14,19,15,18,24,26,25,31,28,32,27,29,30,33/E:(28,29)(31,32)/F:1,2,3,4,6,5,7,16,21,20,22,8,9,23,17,10,12,11,13,14,19,15,18,24,26,25,31,32,28,27,29,30,33/E:(31,32)/CRV:33.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8s9;s8;d7s11;d13;;s12d16;s15;;s16;s17;s21;s19;d9s15;s20s22;s18s23;d18;d19;;;s13;s19;s14s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;s22;s22;s23;s23;s26;s31;s32;/rC:-8.4605,-.8902,0;-7.5889,-.3885,0;-6.7249,-3.9005,0;-8.4589,-1.8908,0;-6.7158,-.8872,0;-7.5937,-3.3957,0;-5.854,-3.3976,0;;-.8675,1.5027,0;-7.5938,-2.3957,0;-6.7229,-1.8928,0;-.8675,.4975,0;.8675,.4975,0;-5.852,-2.3899,0;.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;-8.8936,-.6403,0;-7.5898,.1115,0;-6.7256,-4.4005,0;-8.8923,-2.1401,0;-6.2825,-.6378,0;-8.0271,-3.6451,0;-5.4212,-3.648,0;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 CHEMBL5197483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.sdf

Formula	C₂₃H₂₁N₃O₆S
MW	467.5
InChIKey	HYXWJAJIFRJOAM-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
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	0.99
logP	3.6424
PSA	145.28
MR	125.165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.95577
PM7_Total_Energy_ev	-5614.6536
PM7_Electronic_Energy_ev	-46250.61328
PM7_Dipole_Debye	3.50822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	516.63
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.549718523924356
OPENEYE_Name	2-[[3-hydroxy-5-[(1~{R})-1-(1-naphthylsulfonyl)-3,6-dihydro-2~{H}-pyridin-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)N3CC=C(CC3)c4cc(c(nc4)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1cccc2c1cccc2
InChI	1/C23H21N3O6S/c27-19-12-17(13-24-22(19)23(30)25-14-21(28)29)15-8-10-26(11-9-15)33(31,32)20-7-3-5-16-4-1-2-6-18(16)20/h1-8,12-13,27H,9-11,14H2,(H,25,30)(H,28,29)/f/h25,28H
InChI_3D	1S/C23H21N3O6S/c27-19-12-17(13-24-22(19)23(30)25-14-21(28)29)15-8-10-26(11-9-15)33(31,32)20-7-3-5-16-4-1-2-6-18(16)20/h1-8,12-13,27H,9-11,14H2,(H,25,30)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,6,5,7,16,21,20,22,8,9,23,17,10,12,11,13,14,19,15,18,24,26,25,31,28,32,27,29,30,33/E:(28,29)(31,32)/F:1,2,3,4,6,5,7,16,21,20,22,8,9,23,17,10,12,11,13,14,19,15,18,24,26,25,31,32,28,27,29,30,33/E:(31,32)/CRV:33.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8s9;s8;d7s11;d13;;s12d16;s15;;s16;s17;s21;s19;d9s15;s20s22;s18s23;d18;d19;;;s13;s19;s14s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s21;s21;s22;s22;s23;s23;s26;s31;s32;/rC:-8.4605,-.8902,0;-7.5889,-.3885,0;-6.7249,-3.9005,0;-8.4589,-1.8908,0;-6.7158,-.8872,0;-7.5937,-3.3957,0;-5.854,-3.3976,0;;-.8675,1.5027,0;-7.5938,-2.3957,0;-6.7229,-1.8928,0;-.8675,.4975,0;.8675,.4975,0;-5.852,-2.3899,0;.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;-8.8936,-.6403,0;-7.5898,.1115,0;-6.7256,-4.4005,0;-8.8923,-2.1401,0;-6.2825,-.6378,0;-8.0271,-3.6451,0;-5.4212,-3.648,0;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	CHEMBL5197483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197483.sdf