CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192768 (2535196)

Formula C₂₇H₂₆N₂O₄S

MW 474.57

InChIKey PBZSMEBHXSCIJB-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.8243

PSA 116.12

MR 135.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.7562

PM7_Total_Energy_ev -5398.78548

PM7_Electronic_Energy_ev -48653.45894

PM7_Dipole_Debye 4.13958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 463.19

PM7_COSMO_Volue_cubic_ang 550.15

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.1067101415409266

OPENEYE_Name 3-[(8-cyclohexyl-1-oxo-2-phenyl-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl)amino]propanoic acid

SMILES c1ccc(cc1)c2cc(c3n(c2=O)c4cc(ccc4s3)C5CCCCC5)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1cc(c2ccccc2)c(=O)n2c1sc1c2cc(cc1)C1CCCCC1

InChI 1/C27H26N2O4S/c30-24(31)13-14-28-25(32)21-16-20(18-9-5-2-6-10-18)26(33)29-22-15-19(17-7-3-1-4-8-17)11-12-23(22)34-27(21)29/h2,5-6,9-12,15-17H,1,3-4,7-8,13-14H2,(H,28,32)(H,30,31)/f/h28,30H

InChI_3D 1S/C27H26N2O4S/c30-24(31)13-14-28-25(32)21-16-20(18-9-5-2-6-10-18)26(33)29-22-15-19(17-7-3-1-4-8-17)11-12-23(22)34-27(21)29/h2,5-6,9-12,15-17H,1,3-4,7-8,13-14H2,(H,28,32)(H,30,31)

AuxInfo 1/1/N:20,1,21,22,2,3,23,24,4,5,6,7,26,27,8,13,25,9,10,14,15,11,12,19,18,17,16,29,28,32,33,31,30,34/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:20,1,21,22,2,3,23,24,4,5,6,7,26,27,8,13,25,9,10,14,15,11,12,19,18,17,16,29,28,33,32,31,30,34/E:(3,4)(5,6)(7,8)(9,10)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9d13;s13;d15;s14;s15;;;s20;s20;s21;s22;s10s23s24;s19;s26;s11s16s17;s18s27;d17;d18;d19;s19;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s29;s33;/rC:6.6165,-3.242,0;5.637,-3.4437,0;6.937,-2.2947,0;4.9713,-2.6905,0;6.2714,-1.5415,0;;.6786,.7423,0;1.2916,-1.175,0;5.2851,-1.7356,0;.3065,-.9587,0;1.9631,-.4291,0;1.6566,.5296,0;4.9434,-.0258,0;4.6229,-.9863,0;4.2719,.7349,0;3.2835,.528,0;3.631,-1.1862,0;4.5871,1.6839,0;4.8682,5.2785,0;-2.8648,-2.517,0;-2.4858,-1.5916,0;-2.2575,-3.3115,0;-1.4893,-1.4593,0;-1.261,-3.1792,0;-.8719,-2.2525,0;4.5531,4.3295,0;4.2379,3.3804,0;2.9631,-.4326,0;3.9227,2.4314,0;3.3132,-2.1344,0;5.5665,1.8855,0;5.8477,5.4801,0;4.2039,6.026,0;2.4666,1.122,0;6.9476,-3.6166,0;5.4788,-3.918,0;7.4272,-2.196,0;4.4816,-2.7914,0;6.4317,-1.0679,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;5.4334,.0738,0;-3.2026,-2.8857,0;-3.2871,-2.2492,0;-2.9742,-1.4848,0;-2.465,-1.092,0;-2.1071,-3.7883,0;-2.7012,-3.542,0;-1.6411,-.9829,0;-1.047,-1.2262,0;-.7732,-3.2889,0;-1.2833,-3.6788,0;-.4504,-2.5215,0;5.0276,4.1719,0;4.0786,4.4871,0;4.7124,3.2229,0;3.7634,3.538,0;3.433,2.3306,0;4.3615,6.5005,0;

Duplicates CHEMBL5192768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.sdf

Formula	C₂₇H₂₆N₂O₄S
MW	474.57
InChIKey	PBZSMEBHXSCIJB-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.8243
PSA	116.12
MR	135.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.7562
PM7_Total_Energy_ev	-5398.78548
PM7_Electronic_Energy_ev	-48653.45894
PM7_Dipole_Debye	4.13958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	463.19
PM7_COSMO_Volue_cubic_ang	550.15
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.1067101415409266
OPENEYE_Name	3-[(8-cyclohexyl-1-oxo-2-phenyl-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl)amino]propanoic acid
SMILES	c1ccc(cc1)c2cc(c3n(c2=O)c4cc(ccc4s3)C5CCCCC5)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1cc(c2ccccc2)c(=O)n2c1sc1c2cc(cc1)C1CCCCC1
InChI	1/C27H26N2O4S/c30-24(31)13-14-28-25(32)21-16-20(18-9-5-2-6-10-18)26(33)29-22-15-19(17-7-3-1-4-8-17)11-12-23(22)34-27(21)29/h2,5-6,9-12,15-17H,1,3-4,7-8,13-14H2,(H,28,32)(H,30,31)/f/h28,30H
InChI_3D	1S/C27H26N2O4S/c30-24(31)13-14-28-25(32)21-16-20(18-9-5-2-6-10-18)26(33)29-22-15-19(17-7-3-1-4-8-17)11-12-23(22)34-27(21)29/h2,5-6,9-12,15-17H,1,3-4,7-8,13-14H2,(H,28,32)(H,30,31)
AuxInfo	1/1/N:20,1,21,22,2,3,23,24,4,5,6,7,26,27,8,13,25,9,10,14,15,11,12,19,18,17,16,29,28,32,33,31,30,34/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:20,1,21,22,2,3,23,24,4,5,6,7,26,27,8,13,25,9,10,14,15,11,12,19,18,17,16,29,28,33,32,31,30,34/E:(3,4)(5,6)(7,8)(9,10)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9d13;s13;d15;s14;s15;;;s20;s20;s21;s22;s10s23s24;s19;s26;s11s16s17;s18s27;d17;d18;d19;s19;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s29;s33;/rC:6.6165,-3.242,0;5.637,-3.4437,0;6.937,-2.2947,0;4.9713,-2.6905,0;6.2714,-1.5415,0;;.6786,.7423,0;1.2916,-1.175,0;5.2851,-1.7356,0;.3065,-.9587,0;1.9631,-.4291,0;1.6566,.5296,0;4.9434,-.0258,0;4.6229,-.9863,0;4.2719,.7349,0;3.2835,.528,0;3.631,-1.1862,0;4.5871,1.6839,0;4.8682,5.2785,0;-2.8648,-2.517,0;-2.4858,-1.5916,0;-2.2575,-3.3115,0;-1.4893,-1.4593,0;-1.261,-3.1792,0;-.8719,-2.2525,0;4.5531,4.3295,0;4.2379,3.3804,0;2.9631,-.4326,0;3.9227,2.4314,0;3.3132,-2.1344,0;5.5665,1.8855,0;5.8477,5.4801,0;4.2039,6.026,0;2.4666,1.122,0;6.9476,-3.6166,0;5.4788,-3.918,0;7.4272,-2.196,0;4.4816,-2.7914,0;6.4317,-1.0679,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;5.4334,.0738,0;-3.2026,-2.8857,0;-3.2871,-2.2492,0;-2.9742,-1.4848,0;-2.465,-1.092,0;-2.1071,-3.7883,0;-2.7012,-3.542,0;-1.6411,-.9829,0;-1.047,-1.2262,0;-.7732,-3.2889,0;-1.2833,-3.6788,0;-.4504,-2.5215,0;5.0276,4.1719,0;4.0786,4.4871,0;4.7124,3.2229,0;3.7634,3.538,0;3.433,2.3306,0;4.3615,6.5005,0;
Duplicates	CHEMBL5192768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192768.sdf