CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198051_p7 (2540957)

Formula C₂₈H₃₉F₃N₅O₂S

MW 566.71

InChIKey VYIFTPPPAZOYTE-YXWCDCAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 6.7126

PSA 108.7

MR 150.953

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.25393

PM7_Total_Energy_ev -7055.5589

PM7_Electronic_Energy_ev -73462.9109

PM7_Dipole_Debye 14.35465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -3.182

PM7_COSMO_Area_square_ang 502.05

PM7_COSMO_Volue_cubic_ang 688.51

PM7_Electron_Affinity_ev 3.182

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -7.32

PM7_Electronigativity_ev 7.32

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 6.4744320927984536

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)-3-thienyl]pyrazole-3-carboxamide

SMILES c1csc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)C(F)(F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccsc1C(F)(F)F)CC[NH+]1CCCCC1

InChI 1/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/p+1/fC28H39F3N5O2S/h32-33,35H/q+1

InChI_3D 1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/p+1/t20-/m0/s1

AuxInfo 1/1/N:12,10,11,14,15,13,18,19,16,17,25,1,20,21,26,3,24,2,23,27,22,4,6,5,9,7,8,28,36,37,38,33,32,29,31,30,35,34,39/E:(2,3)(4,5)(7,8)(9,10)(13,14)(29,30,31)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s4;s2;d4;s6;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s7;d6;s5s22s29;s20s21s26;s8s27;s9s23;d8;d9;s28;s28;s28;s3s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s31;/rC:2.7123,8.7314,0;-.0922,6.9084,0;3.6823,8.4885,0;2.1829,7.8813,0;.4372,7.7586,0;-1.0621,7.1514,0;2.8261,7.1135,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;2.5843,6.1431,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.5546,5.9014,0;1.614,6.3849,0;2.3425,5.1728,0;3.7571,7.4909,0;2.5249,9.1949,0;.0953,6.4449,0;4.0647,8.8106,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;

Duplicates CHEMBL5198051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.sdf

Formula	C₂₈H₃₉F₃N₅O₂S
MW	566.71
InChIKey	VYIFTPPPAZOYTE-YXWCDCAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	6.7126
PSA	108.7
MR	150.953
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.25393
PM7_Total_Energy_ev	-7055.5589
PM7_Electronic_Energy_ev	-73462.9109
PM7_Dipole_Debye	14.35465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-3.182
PM7_COSMO_Area_square_ang	502.05
PM7_COSMO_Volue_cubic_ang	688.51
PM7_Electron_Affinity_ev	3.182
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-7.32
PM7_Electronigativity_ev	7.32
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	6.4744320927984536
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)-3-thienyl]pyrazole-3-carboxamide
SMILES	c1csc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)C(F)(F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccsc1C(F)(F)F)CC[NH+]1CCCCC1
InChI	1/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/p+1/fC28H39F3N5O2S/h32-33,35H/q+1
InChI_3D	1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/p+1/t20-/m0/s1
AuxInfo	1/1/N:12,10,11,14,15,13,18,19,16,17,25,1,20,21,26,3,24,2,23,27,22,4,6,5,9,7,8,28,36,37,38,33,32,29,31,30,35,34,39/E:(2,3)(4,5)(7,8)(9,10)(13,14)(29,30,31)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s4;s2;d4;s6;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s7;d6;s5s22s29;s20s21s26;s8s27;s9s23;d8;d9;s28;s28;s28;s3s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s31;/rC:2.7123,8.7314,0;-.0922,6.9084,0;3.6823,8.4885,0;2.1829,7.8813,0;.4372,7.7586,0;-1.0621,7.1514,0;2.8261,7.1135,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;2.5843,6.1431,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.5546,5.9014,0;1.614,6.3849,0;2.3425,5.1728,0;3.7571,7.4909,0;2.5249,9.1949,0;.0953,6.4449,0;4.0647,8.8106,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;
Duplicates	CHEMBL5198051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p7.sdf