CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195912_s0_p0 (2538658)

Formula C₃₂H₃₁FN₄O₂S

MW 554.68

InChIKey XKSYIHZOSLKUBK-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.0855

PSA 93.78

MR 164.191

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.05131

PM7_Total_Energy_ev -6325.88077

PM7_Electronic_Energy_ev -59846.15614

PM7_Dipole_Debye 7.03577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 547.94

PM7_COSMO_Volue_cubic_ang 653.25

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.86056010189961

OPENEYE_Name (2~{S})-2-(3-fluorophenyl)-2-[7-[4-(1-methyl-4-piperidyl)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)C6CCN(CC6)C

Canonical_SMILES CN1CCC(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)/f/h35H

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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2601,2.7234,0;-.8676,2.5064,0;-1.7306,1.0012,0;;-1.7396,3.0064,0;-2.6026,1.5013,0;.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;-4.7718,4.1435,0;-4.4671,2.4355,0;3.4805,-.0073,0;-5.7613,3.967,0;-5.4567,2.259,0;-4.1297,3.3769,0;-7.0933,2.8482,0;5.005,1.8683,0;4.9303,5.3823,0;3.4848,1.0014,0;-6.1088,3.0238,0;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;-.4349,2.757,0;-1.7284,.5013,0;-.4326,-.2506,0;-1.7396,3.5064,0;-3.0341,1.2487,0;.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;-4.3388,4.3936,0;-4.9433,4.6132,0;-4.4656,1.9355,0;-3.9743,2.3506,0;3.9733,.077,0;3.6487,-.4782,0;-5.7614,4.467,0;-6.2536,4.0548,0;-5.8882,2.0064,0;-5.2838,1.7898,0;-3.8087,3.7602,0;-7.1811,3.3404,0;-7.0055,2.356,0;-7.5855,2.7604,0;5.2527,1.434,0;5.5142,3.5977,0;

Duplicates CHEMBL5195912_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.sdf

Formula	C₃₂H₃₁FN₄O₂S
MW	554.68
InChIKey	XKSYIHZOSLKUBK-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.0855
PSA	93.78
MR	164.191
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.05131
PM7_Total_Energy_ev	-6325.88077
PM7_Electronic_Energy_ev	-59846.15614
PM7_Dipole_Debye	7.03577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	547.94
PM7_COSMO_Volue_cubic_ang	653.25
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.86056010189961
OPENEYE_Name	(2~{S})-2-(3-fluorophenyl)-2-[7-[4-(1-methyl-4-piperidyl)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)C6CCN(CC6)C
Canonical_SMILES	CN1CCC(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)/f/h35H
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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2601,2.7234,0;-.8676,2.5064,0;-1.7306,1.0012,0;;-1.7396,3.0064,0;-2.6026,1.5013,0;.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;-4.7718,4.1435,0;-4.4671,2.4355,0;3.4805,-.0073,0;-5.7613,3.967,0;-5.4567,2.259,0;-4.1297,3.3769,0;-7.0933,2.8482,0;5.005,1.8683,0;4.9303,5.3823,0;3.4848,1.0014,0;-6.1088,3.0238,0;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;-.4349,2.757,0;-1.7284,.5013,0;-.4326,-.2506,0;-1.7396,3.5064,0;-3.0341,1.2487,0;.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;-4.3388,4.3936,0;-4.9433,4.6132,0;-4.4656,1.9355,0;-3.9743,2.3506,0;3.9733,.077,0;3.6487,-.4782,0;-5.7614,4.467,0;-6.2536,4.0548,0;-5.8882,2.0064,0;-5.2838,1.7898,0;-3.8087,3.7602,0;-7.1811,3.3404,0;-7.0055,2.356,0;-7.5855,2.7604,0;5.2527,1.434,0;5.5142,3.5977,0;
Duplicates	CHEMBL5195912_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195912_s0_p0.sdf