CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195402 (2538115)

Formula C₂₃H₂₁N₃O₃S₂

MW 451.56

InChIKey XSMYMPUALUIQKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.3984

PSA 117.68

MR 124.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.7681

PM7_Total_Energy_ev -4905.10022

PM7_Electronic_Energy_ev -42312.81068

PM7_Dipole_Debye 8.03758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 422.73

PM7_COSMO_Volue_cubic_ang 501.65

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 2.963775681341719

OPENEYE_Name ~{N}-[3-(1,3-benzothiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-4-methyl-benzenesulfonamide

SMILES c1ccc2c(c1)nc(s2)c3cc4c(n(c3=O)NS(=O)(=O)c5ccc(cc5)C)CCCC4

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nn1c2CCCCc2cc(c1=O)c1nc2c(s1)cccc2

InChI 1/C23H21N3O3S2/c1-15-10-12-17(13-11-15)31(28,29)25-26-20-8-4-2-6-16(20)14-18(23(26)27)22-24-19-7-3-5-9-21(19)30-22/h3,5,7,9-14,25H,2,4,6,8H2,1H3

InChI_3D 1S/C23H21N3O3S2/c1-15-10-12-17(13-11-15)31(28,29)25-26-20-8-4-2-6-16(20)14-18(23(26)27)22-24-19-7-3-5-9-21(19)30-22/h3,5,7,9-14,25H,2,4,6,8H2,1H3

AuxInfo 1/0/N:23,21,1,22,2,19,5,20,6,3,4,7,8,14,9,16,12,15,10,17,11,13,18,24,26,25,27,28,29,30,31/E:(10,11)(12,13)(28,29)/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13d14;s14;d16;s15;s16;s17;s19;s20s21;s9;s10d13;s17s18;s25;d18;;;s11s13;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s26;/rC:7.4335,-1.7376,0;6.9257,-2.6058,0;5.2312,5.0126,0;6.0943,3.5075,0;6.9356,-.8696,0;5.92,-2.606,0;4.3592,4.5125,0;5.2224,3.0075,0;6.0944,4.5076,0;5.9357,-.86,0;5.4272,-1.7293,0;4.3504,3.5074,0;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;6.9618,5.005,0;5.2661,-.1077,0;2.6125,1.5125,0;2.6154,2.5125,0;4.3535,1.4968,0;2.9854,3.8774,0;3.9804,2.1425,0;4.4434,-1.5142,0;3.4829,3.01,0;7.9335,-1.7397,0;7.1745,-3.0395,0;5.2334,5.5126,0;6.527,3.2569,0;7.1883,-.4382,0;5.6675,-3.0376,0;3.9277,4.7651,0;5.2224,2.5075,0;2.6011,-1.0053,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;6.7131,5.4388,0;7.2106,4.5713,0;7.3956,5.2538,0;2.1831,2.7638,0;

Duplicates CHEMBL5195402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.sdf

Formula	C₂₃H₂₁N₃O₃S₂
MW	451.56
InChIKey	XSMYMPUALUIQKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.3984
PSA	117.68
MR	124.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.7681
PM7_Total_Energy_ev	-4905.10022
PM7_Electronic_Energy_ev	-42312.81068
PM7_Dipole_Debye	8.03758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	422.73
PM7_COSMO_Volue_cubic_ang	501.65
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	2.963775681341719
OPENEYE_Name	~{N}-[3-(1,3-benzothiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-4-methyl-benzenesulfonamide
SMILES	c1ccc2c(c1)nc(s2)c3cc4c(n(c3=O)NS(=O)(=O)c5ccc(cc5)C)CCCC4
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nn1c2CCCCc2cc(c1=O)c1nc2c(s1)cccc2
InChI	1/C23H21N3O3S2/c1-15-10-12-17(13-11-15)31(28,29)25-26-20-8-4-2-6-16(20)14-18(23(26)27)22-24-19-7-3-5-9-21(19)30-22/h3,5,7,9-14,25H,2,4,6,8H2,1H3
InChI_3D	1S/C23H21N3O3S2/c1-15-10-12-17(13-11-15)31(28,29)25-26-20-8-4-2-6-16(20)14-18(23(26)27)22-24-19-7-3-5-9-21(19)30-22/h3,5,7,9-14,25H,2,4,6,8H2,1H3
AuxInfo	1/0/N:23,21,1,22,2,19,5,20,6,3,4,7,8,14,9,16,12,15,10,17,11,13,18,24,26,25,27,28,29,30,31/E:(10,11)(12,13)(28,29)/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13d14;s14;d16;s15;s16;s17;s19;s20s21;s9;s10d13;s17s18;s25;d18;;;s11s13;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s26;/rC:7.4335,-1.7376,0;6.9257,-2.6058,0;5.2312,5.0126,0;6.0943,3.5075,0;6.9356,-.8696,0;5.92,-2.606,0;4.3592,4.5125,0;5.2224,3.0075,0;6.0944,4.5076,0;5.9357,-.86,0;5.4272,-1.7293,0;4.3504,3.5074,0;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;6.9618,5.005,0;5.2661,-.1077,0;2.6125,1.5125,0;2.6154,2.5125,0;4.3535,1.4968,0;2.9854,3.8774,0;3.9804,2.1425,0;4.4434,-1.5142,0;3.4829,3.01,0;7.9335,-1.7397,0;7.1745,-3.0395,0;5.2334,5.5126,0;6.527,3.2569,0;7.1883,-.4382,0;5.6675,-3.0376,0;3.9277,4.7651,0;5.2224,2.5075,0;2.6011,-1.0053,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;6.7131,5.4388,0;7.2106,4.5713,0;7.3956,5.2538,0;2.1831,2.7638,0;
Duplicates	CHEMBL5195402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195402.sdf