CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187605_s0_p7 (2529526)

Formula C₃₁H₃₁FN₅O₂S

MW 556.68

InChIKey MOTGNSORWJPRGT-USMDUFTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 5.3073

PSA 98.22

MR 167.716

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.72524

PM7_Total_Energy_ev -6382.08654

PM7_Electronic_Energy_ev -59794.02498

PM7_Dipole_Debye 47.33903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 555.04

PM7_COSMO_Volue_cubic_ang 654.47

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 6.142

PM7_Global_Hardness_ev 3.071

PM7_Global_Softness_ev 0.32562683165092804

PM7_Chemical_Potential_ev -7.107

PM7_Electronigativity_ev 7.107

PM7_Back_Donation_Energy_ev -0.76775

PM7_Electrophilicity_ev 8.223615923152067

OPENEYE_Name (2~{S})-2-(3-fluorophenyl)-2-[7-[4-(4-methylpiperazin-4-ium-1-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)N6CC[NH+](CC6)C

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

InChI 1/C31H30FN5O2S/c1-35-14-16-36(17-15-35)26-9-7-21(8-10-26)23-6-5-22-11-13-37(30(39)27(22)20-23)28(24-3-2-4-25(32)19-24)29(38)34-31-33-12-18-40-31/h2-10,12,18-20,28H,11,13-17H2,1H3,(H,33,34,38)/p+1/fC31H31FN5O2S/h34-35H/q+1

InChI_3D 1S/C31H30FN5O2S/c1-35-14-16-36(17-15-35)26-9-7-21(8-10-26)23-6-5-22-11-13-37(30(39)27(22)20-23)28(24-3-2-4-25(32)19-24)29(38)34-31-33-12-18-40-31/h2-10,12,18-20,28H,11,13-17H2,1H3,(H,33,34,38)/p+1/t28-/m0/s1

AuxInfo 1/1/N:30,1,6,9,5,2,3,4,7,8,24,12,25,28,29,26,27,13,11,10,14,17,15,18,20,19,16,31,23,22,21,39,32,36,35,33,34,38,37,40/E:(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d1;d3;s4;s1;;;;d12;s3d4;s2d10s14;s10;s5d16;s6d11;s7d8;d9s11;;s16;;s17;s24;;;s26;s27;;s18s23;s12d21;s19s26s27;s22s25s31;s28s29s30;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;s30;s30;s31;s36;s35;/rC:8.2601,2.7234,0;;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,-.4993,0;7.3893,2.2318,0;-2.6026,1.5013,0;-1.7396,3.0064,0;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;1.7371,0,0;6.5252,2.7352,0;-2.6115,2.5064,0;7.4029,4.2422,0;4.5189,4.469,0;2.6125,1.5125,0;4.5096,2.737,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3422,2.4989,0;-3.4792,4.0038,0;-5.2141,2.9988,0;-4.3512,4.5038,0;-6.9448,3.6914,0;5.005,1.8683,0;4.9303,5.3823,0;-3.479,3.0038,0;3.4848,1.0014,0;-5.2229,4.0037,0;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;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;.8712,-.9993,0;7.3859,1.7318,0;-3.0341,1.2487,0;-1.7396,3.5064,0;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;3.9733,.077,0;3.6487,-.4782,0;-4.0189,2.1174,0;-4.6621,2.1146,0;-3.3092,4.474,0;-2.9867,3.9175,0;-5.3828,2.5282,0;-5.7071,3.0823,0;-4.6722,4.8871,0;-4.0302,4.8871,0;-6.8556,3.1995,0;-7.034,4.1834,0;-7.4368,3.6022,0;5.2527,1.434,0;5.5142,3.5977,0;-5.3944,4.4734,0;

Duplicates CHEMBL5187605_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.sdf

Formula	C₃₁H₃₁FN₅O₂S
MW	556.68
InChIKey	MOTGNSORWJPRGT-USMDUFTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	5.3073
PSA	98.22
MR	167.716
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.72524
PM7_Total_Energy_ev	-6382.08654
PM7_Electronic_Energy_ev	-59794.02498
PM7_Dipole_Debye	47.33903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	555.04
PM7_COSMO_Volue_cubic_ang	654.47
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	6.142
PM7_Global_Hardness_ev	3.071
PM7_Global_Softness_ev	0.32562683165092804
PM7_Chemical_Potential_ev	-7.107
PM7_Electronigativity_ev	7.107
PM7_Back_Donation_Energy_ev	-0.76775
PM7_Electrophilicity_ev	8.223615923152067
OPENEYE_Name	(2~{S})-2-(3-fluorophenyl)-2-[7-[4-(4-methylpiperazin-4-ium-1-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)N6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(CC2)[C@@H](c1cccc(c1)F)C(=O)Nc1nccs1
InChI	1/C31H30FN5O2S/c1-35-14-16-36(17-15-35)26-9-7-21(8-10-26)23-6-5-22-11-13-37(30(39)27(22)20-23)28(24-3-2-4-25(32)19-24)29(38)34-31-33-12-18-40-31/h2-10,12,18-20,28H,11,13-17H2,1H3,(H,33,34,38)/p+1/fC31H31FN5O2S/h34-35H/q+1
InChI_3D	1S/C31H30FN5O2S/c1-35-14-16-36(17-15-35)26-9-7-21(8-10-26)23-6-5-22-11-13-37(30(39)27(22)20-23)28(24-3-2-4-25(32)19-24)29(38)34-31-33-12-18-40-31/h2-10,12,18-20,28H,11,13-17H2,1H3,(H,33,34,38)/p+1/t28-/m0/s1
AuxInfo	1/1/N:30,1,6,9,5,2,3,4,7,8,24,12,25,28,29,26,27,13,11,10,14,17,15,18,20,19,16,31,23,22,21,39,32,36,35,33,34,38,37,40/E:(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d1;d3;s4;s1;;;;d12;s3d4;s2d10s14;s10;s5d16;s6d11;s7d8;d9s11;;s16;;s17;s24;;;s26;s27;;s18s23;s12d21;s19s26s27;s22s25s31;s28s29s30;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;s30;s30;s31;s36;s35;/rC:8.2601,2.7234,0;;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,-.4993,0;7.3893,2.2318,0;-2.6026,1.5013,0;-1.7396,3.0064,0;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;1.7371,0,0;6.5252,2.7352,0;-2.6115,2.5064,0;7.4029,4.2422,0;4.5189,4.469,0;2.6125,1.5125,0;4.5096,2.737,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3422,2.4989,0;-3.4792,4.0038,0;-5.2141,2.9988,0;-4.3512,4.5038,0;-6.9448,3.6914,0;5.005,1.8683,0;4.9303,5.3823,0;-3.479,3.0038,0;3.4848,1.0014,0;-5.2229,4.0037,0;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;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;.8712,-.9993,0;7.3859,1.7318,0;-3.0341,1.2487,0;-1.7396,3.5064,0;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;3.9733,.077,0;3.6487,-.4782,0;-4.0189,2.1174,0;-4.6621,2.1146,0;-3.3092,4.474,0;-2.9867,3.9175,0;-5.3828,2.5282,0;-5.7071,3.0823,0;-4.6722,4.8871,0;-4.0302,4.8871,0;-6.8556,3.1995,0;-7.034,4.1834,0;-7.4368,3.6022,0;5.2527,1.434,0;5.5142,3.5977,0;-5.3944,4.4734,0;
Duplicates	CHEMBL5187605_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187605_s0_p7.sdf