CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187258 (2529155)

Formula C₃₂H₂₅F₃N₄O₄S

MW 618.63

InChIKey TUBIIXJSCSIJES-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.72

logP 6.9152

PSA 128.87

MR 161.542

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.31542

PM7_Total_Energy_ev -7767.48394

PM7_Electronic_Energy_ev -70943.77386

PM7_Dipole_Debye 6.43323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 568.28

PM7_COSMO_Volue_cubic_ang 700.69

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.0688303755144033

OPENEYE_Name ~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-~{N}1-[4-(trifluoromethoxy)phenyl]benzene-1,3-dicarboxamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)OC(F)(F)F

Canonical_SMILES O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)OC(F)(F)F)Cc1ccccc1

InChI 1/C32H25F3N4O4S/c1-39(24-12-15-28-26(18-24)36-19-44-28)31(42)27(16-20-6-3-2-4-7-20)38-30(41)22-9-5-8-21(17-22)29(40)37-23-10-13-25(14-11-23)43-32(33,34)35/h2-15,17-19,27H,16H2,1H3,(H,37,40)(H,38,41)/f/h37-38H

InChI_3D 1S/C32H25F3N4O4S/c1-39(24-12-15-28-26(18-24)36-19-44-28)31(42)27(16-20-6-3-2-4-7-20)38-30(41)22-9-5-8-21(17-22)29(40)37-23-10-13-25(14-11-23)43-32(33,34)35/h2-15,17-19,27H,16H2,1H3,(H,37,40)(H,38,41)/t27-/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,7,8,5,6,9,10,11,12,13,14,30,15,16,17,20,18,19,22,23,24,21,31,25,26,27,28,32,41,42,43,33,34,35,36,37,38,39,40,44/E:(3,4)(6,7)(10,11)(13,14)(33,34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;d9;s10;d11;;;;s5d15;d6s15;d7s8;s16;s9d10;s11d16;s12d13;s14d21;s18;s19;;;s20;s28s30;;d17s21;s22s26;s27s31;s23s28s29;d26;d27;d28;s24s32;s32;s32;s32;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s34;s35;/rC:-6.0676,-2.514,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-.1138,5.5754,0;-1.6189,6.4385,0;0,1.0058,0;.3863,6.4474,0;-1.1188,7.3105,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.1138,5.5754,0;;-.1137,7.3193,0;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;1.7569,8.8403,0;2.6938,-.3125,0;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;.7569,8.8374,0;1.7598,7.8403,0;1.754,9.8403,0;2.7569,8.8432,0;2.6938,1.3169,0;-6.5002,-2.7646,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;.1368,5.1427,0;-2.1189,6.4363,0;-.4337,1.2545,0;.8863,6.4473,0;-1.3713,7.742,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3601,4.2756,0;-3.5986,.3608,0;

Duplicates CHEMBL5187258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.sdf

Formula	C₃₂H₂₅F₃N₄O₄S
MW	618.63
InChIKey	TUBIIXJSCSIJES-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.72
logP	6.9152
PSA	128.87
MR	161.542
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.31542
PM7_Total_Energy_ev	-7767.48394
PM7_Electronic_Energy_ev	-70943.77386
PM7_Dipole_Debye	6.43323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	568.28
PM7_COSMO_Volue_cubic_ang	700.69
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.0688303755144033
OPENEYE_Name	~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-~{N}1-[4-(trifluoromethoxy)phenyl]benzene-1,3-dicarboxamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)OC(F)(F)F
Canonical_SMILES	O=C(N(c1ccc2c(c1)ncs2)C)[C@@H](NC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)OC(F)(F)F)Cc1ccccc1
InChI	1/C32H25F3N4O4S/c1-39(24-12-15-28-26(18-24)36-19-44-28)31(42)27(16-20-6-3-2-4-7-20)38-30(41)22-9-5-8-21(17-22)29(40)37-23-10-13-25(14-11-23)43-32(33,34)35/h2-15,17-19,27H,16H2,1H3,(H,37,40)(H,38,41)/f/h37-38H
InChI_3D	1S/C32H25F3N4O4S/c1-39(24-12-15-28-26(18-24)36-19-44-28)31(42)27(16-20-6-3-2-4-7-20)38-30(41)22-9-5-8-21(17-22)29(40)37-23-10-13-25(14-11-23)43-32(33,34)35/h2-15,17-19,27H,16H2,1H3,(H,37,40)(H,38,41)/t27-/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,7,8,5,6,9,10,11,12,13,14,30,15,16,17,20,18,19,22,23,24,21,31,25,26,27,28,32,41,42,43,33,34,35,36,37,38,39,40,44/E:(3,4)(6,7)(10,11)(13,14)(33,34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;d9;s10;d11;;;;s5d15;d6s15;d7s8;s16;s9d10;s11d16;s12d13;s14d21;s18;s19;;;s20;s28s30;;d17s21;s22s26;s27s31;s23s28s29;d26;d27;d28;s24s32;s32;s32;s32;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s34;s35;/rC:-6.0676,-2.514,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-.1138,5.5754,0;-1.6189,6.4385,0;0,1.0058,0;.3863,6.4474,0;-1.1188,7.3105,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.1138,5.5754,0;;-.1137,7.3193,0;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;1.7569,8.8403,0;2.6938,-.3125,0;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;.7569,8.8374,0;1.7598,7.8403,0;1.754,9.8403,0;2.7569,8.8432,0;2.6938,1.3169,0;-6.5002,-2.7646,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;.1368,5.1427,0;-2.1189,6.4363,0;-.4337,1.2545,0;.8863,6.4473,0;-1.3713,7.742,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3601,4.2756,0;-3.5986,.3608,0;
Duplicates	CHEMBL5187258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187258.sdf