CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195912_s0_p7 (2538659)

Formula C₃₂H₃₂FN₄O₂S

MW 555.69

InChIKey XKSYIHZOSLKUBK-ZOQXBBJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.2997

PSA 94.98

MR 165.154

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.21722

PM7_Total_Energy_ev -6333.08206

PM7_Electronic_Energy_ev -59712.73884

PM7_Dipole_Debye 45.65228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -3.824

PM7_COSMO_Area_square_ang 556.02

PM7_COSMO_Volue_cubic_ang 659.68

PM7_Electron_Affinity_ev 3.824

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 6.379

PM7_Global_Hardness_ev 3.1895

PM7_Global_Softness_ev 0.31352876626430476

PM7_Chemical_Potential_ev -7.0135

PM7_Electronigativity_ev 7.0135

PM7_Back_Donation_Energy_ev -0.797375

PM7_Electrophilicity_ev 7.711111812196269

OPENEYE_Name (2~{S})-2-(3-fluorophenyl)-2-[7-[4-(1-methylpiperidin-1-ium-4-yl)phenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-~{N}-thiazol-2-yl-acetamide

SMILES c1cc(cc(c1)F)C(C(=O)Nc2nccs2)N3C(=O)c4cc(ccc4CC3)c5ccc(cc5)C6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(CC2)[C@@H](c1cccc(c1)F)C(=O)Nc1nccs1

InChI 1/C32H31FN4O2S/c1-36-15-11-23(12-16-36)21-5-7-22(8-6-21)25-10-9-24-13-17-37(31(39)28(24)20-25)29(26-3-2-4-27(33)19-26)30(38)35-32-34-14-18-40-32/h2-10,14,18-20,23,29H,11-13,15-17H2,1H3,(H,34,35,38)/p+1/fC32H32FN4O2S/h35-36H/q+1

InChI_3D 1S/C32H31FN4O2S/c1-36-15-11-23(12-16-36)21-5-7-22(8-6-21)25-10-9-24-13-17-37(31(39)28(24)20-25)29(26-3-2-4-27(33)19-26)30(38)35-32-34-14-18-40-32/h2-10,14,18-20,23,29H,11-13,15-17H2,1H3,(H,34,35,38)/p+1/t29-/m0/s1

AuxInfo 1/1/N:31,1,8,9,5,6,2,3,7,4,25,26,24,12,28,29,27,13,11,10,17,14,30,18,15,19,20,16,32,23,22,21,39,33,36,35,34,38,37,40/E:(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;d1;s1;;;;d12;s2d3;s4d10s14;s10;s5d6;s7d16;s8d11;d9s11;;s16;;s18;;;s24;s25;s26;s17s25s26;;s19s23;s12d21;s22s27s32;s28s29s31;s21s23;d22;d23;s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s36;s35;/rC:8.2601,2.7234,0;-1.7306,1.0012,0;-.8676,2.5064,0;;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;7.3893,2.2318,0;8.267,3.7286,0;.8707,1.5185,0;6.532,3.7404,0;4.1906,6.0573,0;3.3225,5.5607,0;-.8675,1.5063,0;0,1.0089,0;1.7414,1.0089,0;-2.6115,2.5064,0;1.7371,0,0;6.5252,2.7352,0;7.4029,4.2422,0;4.5189,4.469,0;2.6125,1.5125,0;4.5096,2.737,0;2.6039,-.5053,0;-5.1157,3.5438,0;-3.4876,4.1436,0;3.4805,-.0073,0;-5.4632,4.487,0;-3.8351,5.0868,0;-4.1297,3.3769,0;-6.3454,6.1294,0;5.005,1.8683,0;4.9303,5.3823,0;3.4848,1.0014,0;-4.8247,5.2633,0;5.0142,3.6003,0;2.6154,2.5125,0;3.5096,2.7423,0;7.4097,5.2422,0;3.5206,4.5803,0;8.6911,2.4699,0;-1.7284,.5013,0;-.4349,2.757,0;-.4326,-.2506,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;7.3859,1.7318,0;8.7024,3.9744,0;.8707,2.0185,0;6.1,3.992,0;4.2455,6.5542,0;2.8672,5.7673,0;2.923,-.8903,0;2.2806,-.8867,0;-5.1127,3.0438,0;-5.6076,3.4546,0;-3.0554,4.3949,0;-3.1655,3.7612,0;3.9733,.077,0;3.6487,-.4782,0;-5.8947,4.2345,0;-5.7876,4.8675,0;-3.8351,5.5868,0;-3.3429,5.1746,0;-4.2984,2.9062,0;-6.5928,5.6949,0;-6.0979,6.5639,0;-6.7798,6.3768,0;5.2527,1.434,0;5.5142,3.5977,0;-4.6546,5.7335,0;

Duplicates CHEMBL5195912_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.sdf

Formula	C₃₂H₃₂FN₄O₂S
MW	555.69
InChIKey	XKSYIHZOSLKUBK-ZOQXBBJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.2997
PSA	94.98
MR	165.154
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.21722
PM7_Total_Energy_ev	-6333.08206
PM7_Electronic_Energy_ev	-59712.73884
PM7_Dipole_Debye	45.65228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-3.824
PM7_COSMO_Area_square_ang	556.02
PM7_COSMO_Volue_cubic_ang	659.68
PM7_Electron_Affinity_ev	3.824
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	6.379
PM7_Global_Hardness_ev	3.1895
PM7_Global_Softness_ev	0.31352876626430476
PM7_Chemical_Potential_ev	-7.0135
PM7_Electronigativity_ev	7.0135
PM7_Back_Donation_Energy_ev	-0.797375
PM7_Electrophilicity_ev	7.711111812196269
OPENEYE_Name	(2~{S})-2-(3-fluorophenyl)-2-[7-[4-(1-methylpiperidin-1-ium-4-yl)phenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	c1cc(cc(c1)F)C(C(=O)Nc2nccs2)N3C(=O)c4cc(ccc4CC3)c5ccc(cc5)C6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(CC2)[C@@H](c1cccc(c1)F)C(=O)Nc1nccs1
InChI	1/C32H31FN4O2S/c1-36-15-11-23(12-16-36)21-5-7-22(8-6-21)25-10-9-24-13-17-37(31(39)28(24)20-25)29(26-3-2-4-27(33)19-26)30(38)35-32-34-14-18-40-32/h2-10,14,18-20,23,29H,11-13,15-17H2,1H3,(H,34,35,38)/p+1/fC32H32FN4O2S/h35-36H/q+1
InChI_3D	1S/C32H31FN4O2S/c1-36-15-11-23(12-16-36)21-5-7-22(8-6-21)25-10-9-24-13-17-37(31(39)28(24)20-25)29(26-3-2-4-27(33)19-26)30(38)35-32-34-14-18-40-32/h2-10,14,18-20,23,29H,11-13,15-17H2,1H3,(H,34,35,38)/p+1/t29-/m0/s1
AuxInfo	1/1/N:31,1,8,9,5,6,2,3,7,4,25,26,24,12,28,29,27,13,11,10,17,14,30,18,15,19,20,16,32,23,22,21,39,33,36,35,34,38,37,40/E:(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;d1;s1;;;;d12;s2d3;s4d10s14;s10;s5d6;s7d16;s8d11;d9s11;;s16;;s18;;;s24;s25;s26;s17s25s26;;s19s23;s12d21;s22s27s32;s28s29s31;s21s23;d22;d23;s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s36;s35;/rC:8.2601,2.7234,0;-1.7306,1.0012,0;-.8676,2.5064,0;;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;7.3893,2.2318,0;8.267,3.7286,0;.8707,1.5185,0;6.532,3.7404,0;4.1906,6.0573,0;3.3225,5.5607,0;-.8675,1.5063,0;0,1.0089,0;1.7414,1.0089,0;-2.6115,2.5064,0;1.7371,0,0;6.5252,2.7352,0;7.4029,4.2422,0;4.5189,4.469,0;2.6125,1.5125,0;4.5096,2.737,0;2.6039,-.5053,0;-5.1157,3.5438,0;-3.4876,4.1436,0;3.4805,-.0073,0;-5.4632,4.487,0;-3.8351,5.0868,0;-4.1297,3.3769,0;-6.3454,6.1294,0;5.005,1.8683,0;4.9303,5.3823,0;3.4848,1.0014,0;-4.8247,5.2633,0;5.0142,3.6003,0;2.6154,2.5125,0;3.5096,2.7423,0;7.4097,5.2422,0;3.5206,4.5803,0;8.6911,2.4699,0;-1.7284,.5013,0;-.4349,2.757,0;-.4326,-.2506,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;7.3859,1.7318,0;8.7024,3.9744,0;.8707,2.0185,0;6.1,3.992,0;4.2455,6.5542,0;2.8672,5.7673,0;2.923,-.8903,0;2.2806,-.8867,0;-5.1127,3.0438,0;-5.6076,3.4546,0;-3.0554,4.3949,0;-3.1655,3.7612,0;3.9733,.077,0;3.6487,-.4782,0;-5.8947,4.2345,0;-5.7876,4.8675,0;-3.8351,5.5868,0;-3.3429,5.1746,0;-4.2984,2.9062,0;-6.5928,5.6949,0;-6.0979,6.5639,0;-6.7798,6.3768,0;5.2527,1.434,0;5.5142,3.5977,0;-4.6546,5.7335,0;
Duplicates	CHEMBL5195912_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p7.sdf