CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199829_p0 (2542826)

Formula C₃₆H₃₉ClN₁₀OS

MW 695.28

InChIKey LKXGJCAIIDCTPQ-ZGQWZVPSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.48

logP 7.6624

PSA 156.28

MR 196.348

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.84834

PM7_Total_Energy_ev -7547.43142

PM7_Electronic_Energy_ev -79941.99954

PM7_Dipole_Debye 2.04135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 664.99

PM7_COSMO_Volue_cubic_ang 808.1

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 2.874220664307106

OPENEYE_Name 2-[[5-[5-[(1~{S})-1-aminospiro[indane-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-6-chloro-2-pyridyl]amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1ccc2c(c1)CC3(C2N)CCN(CC3)c4cnc(cn4)Sc5ccc(nc5Cl)Nc6ncc7cc(n(c7n6)C8CCCC8)C(=O)N(C)C

Canonical_SMILES Clc1nc(ccc1Sc1cnc(cn1)N1CCC2(CC1)Cc1c([C@H]2N)cccc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)N(C)C

InChI 1/C36H39ClN10OS/c1-45(2)34(48)26-17-23-19-41-35(44-33(23)47(26)24-8-4-5-9-24)43-28-12-11-27(32(37)42-28)49-30-21-39-29(20-40-30)46-15-13-36(14-16-46)18-22-7-3-6-10-25(22)31(36)38/h3,6-7,10-12,17,19-21,24,31H,4-5,8-9,13-16,18,38H2,1-2H3,(H,41,42,43,44)/f/h43H

InChI_3D 1S/C36H39ClN10OS/c1-45(2)34(48)26-17-23-19-41-35(44-33(23)47(26)24-8-4-5-9-24)43-28-12-11-27(32(37)42-28)49-30-21-39-29(20-40-30)46-15-13-36(14-16-46)18-22-7-3-6-10-25(22)31(36)38/h3,6-7,10-12,17,19-21,24,31H,4-5,8-9,13-16,18,38H2,1-2H3,(H,41,42,43,44)/t31-/m1/s1

AuxInfo 1/1/N:35,36,1,24,25,2,3,26,27,4,5,6,28,29,30,31,7,23,8,9,10,12,11,33,13,15,14,18,17,19,32,20,16,22,21,34,49,44,37,38,39,41,45,40,46,43,42,47,48/E:(1,2)(4,5)(8,9)(13,14)(15,16)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;s7d8;d3;d4s12;s5;d7;s11;d9;s6;s10;d14;;s15;s12;;s24;s24;s25;;;s28;s29;s13;s26s27;s23s28s29s32;;;d10s17;s9d19;s8d21;d16s21;d18s20;s15s16s33;s17s30s31;s32;s18s21;s22s35s36;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s35;s35;s36;s36;s36;s44;s44;s45;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.4414,-.9778,0;4.0215,1.7102,0;4.5254,2.574,0;3.8716,6.791,0;5.5489,6.0434,0;1.5078,.8628,0;2.4971,-.881,0;4.5432,6.0407,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.5125,.8391,0;2.9503,6.3844,0;4.037,5.1701,0;1,-.0046,0;5.5306,2.5665,0;3.0049,-.0136,0;5.5177,.8316,0;5.5384,4.2986,0;2.0859,6.8871,0;-2.5907,.8375,0;2.6392,3.1323,0;1.6432,3.2384,0;3.0498,4.0456,0;1.4376,4.2216,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.6016,-.8047,0;2.3074,4.7155,0;-2.0078,.0085,0;2.9566,8.3844,0;1.2246,8.3898,0;1.4972,-.8723,0;2.5127,.8626,0;6.044,5.1681,0;4.5377,4.3045,0;6.0319,1.6953,0;3.0525,5.3824,0;;-3.3217,-2.3997,0;6.0345,3.4303,0;2.089,7.8871,0;1.2183,6.3898,0;4.0049,-.0225,0;6.0087,-.0396,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-4.4454,-1.4778,0;3.5215,1.7139,0;4.278,3.0085,0;3.977,7.2798,0;5.8003,6.4757,0;1.2591,1.2966,0;2.7439,-1.3159,0;-2.7896,1.2962,0;-2.1546,1.082,0;2.5342,2.6435,0;3.1143,2.9764,0;1.1458,3.1875,0;1.6422,2.7384,0;3.4822,3.7944,0;3.3445,4.4496,0;1.2369,4.6795,0;.9614,4.0692,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-2.1695,-1.0563,0;2.0155,5.1215,0;3.2053,7.9506,0;2.708,8.8182,0;3.3904,8.633,0;1.4759,8.822,0;.9732,7.9576,0;.7924,8.6412,0;-3.03,-2.8057,0;-3.8193,-2.4493,0;6.5345,3.4281,0;

Duplicates CHEMBL5199829_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.sdf

Formula	C₃₆H₃₉ClN₁₀OS
MW	695.28
InChIKey	LKXGJCAIIDCTPQ-ZGQWZVPSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.48
logP	7.6624
PSA	156.28
MR	196.348
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.84834
PM7_Total_Energy_ev	-7547.43142
PM7_Electronic_Energy_ev	-79941.99954
PM7_Dipole_Debye	2.04135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	664.99
PM7_COSMO_Volue_cubic_ang	808.1
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	2.874220664307106
OPENEYE_Name	2-[[5-[5-[(1~{S})-1-aminospiro[indane-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-6-chloro-2-pyridyl]amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1ccc2c(c1)CC3(C2N)CCN(CC3)c4cnc(cn4)Sc5ccc(nc5Cl)Nc6ncc7cc(n(c7n6)C8CCCC8)C(=O)N(C)C
Canonical_SMILES	Clc1nc(ccc1Sc1cnc(cn1)N1CCC2(CC1)Cc1c([C@H]2N)cccc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)C(=O)N(C)C
InChI	1/C36H39ClN10OS/c1-45(2)34(48)26-17-23-19-41-35(44-33(23)47(26)24-8-4-5-9-24)43-28-12-11-27(32(37)42-28)49-30-21-39-29(20-40-30)46-15-13-36(14-16-46)18-22-7-3-6-10-25(22)31(36)38/h3,6-7,10-12,17,19-21,24,31H,4-5,8-9,13-16,18,38H2,1-2H3,(H,41,42,43,44)/f/h43H
InChI_3D	1S/C36H39ClN10OS/c1-45(2)34(48)26-17-23-19-41-35(44-33(23)47(26)24-8-4-5-9-24)43-28-12-11-27(32(37)42-28)49-30-21-39-29(20-40-30)46-15-13-36(14-16-46)18-22-7-3-6-10-25(22)31(36)38/h3,6-7,10-12,17,19-21,24,31H,4-5,8-9,13-16,18,38H2,1-2H3,(H,41,42,43,44)/t31-/m1/s1
AuxInfo	1/1/N:35,36,1,24,25,2,3,26,27,4,5,6,28,29,30,31,7,23,8,9,10,12,11,33,13,15,14,18,17,19,32,20,16,22,21,34,49,44,37,38,39,41,45,40,46,43,42,47,48/E:(1,2)(4,5)(8,9)(13,14)(15,16)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;s7d8;d3;d4s12;s5;d7;s11;d9;s6;s10;d14;;s15;s12;;s24;s24;s25;;;s28;s29;s13;s26s27;s23s28s29s32;;;d10s17;s9d19;s8d21;d16s21;d18s20;s15s16s33;s17s30s31;s32;s18s21;s22s35s36;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s35;s35;s36;s36;s36;s44;s44;s45;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.4414,-.9778,0;4.0215,1.7102,0;4.5254,2.574,0;3.8716,6.791,0;5.5489,6.0434,0;1.5078,.8628,0;2.4971,-.881,0;4.5432,6.0407,0;-3.5581,.5304,0;-3.5649,-.4846,0;4.5125,.8391,0;2.9503,6.3844,0;4.037,5.1701,0;1,-.0046,0;5.5306,2.5665,0;3.0049,-.0136,0;5.5177,.8316,0;5.5384,4.2986,0;2.0859,6.8871,0;-2.5907,.8375,0;2.6392,3.1323,0;1.6432,3.2384,0;3.0498,4.0456,0;1.4376,4.2216,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.6016,-.8047,0;2.3074,4.7155,0;-2.0078,.0085,0;2.9566,8.3844,0;1.2246,8.3898,0;1.4972,-.8723,0;2.5127,.8626,0;6.044,5.1681,0;4.5377,4.3045,0;6.0319,1.6953,0;3.0525,5.3824,0;;-3.3217,-2.3997,0;6.0345,3.4303,0;2.089,7.8871,0;1.2183,6.3898,0;4.0049,-.0225,0;6.0087,-.0396,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-4.4454,-1.4778,0;3.5215,1.7139,0;4.278,3.0085,0;3.977,7.2798,0;5.8003,6.4757,0;1.2591,1.2966,0;2.7439,-1.3159,0;-2.7896,1.2962,0;-2.1546,1.082,0;2.5342,2.6435,0;3.1143,2.9764,0;1.1458,3.1875,0;1.6422,2.7384,0;3.4822,3.7944,0;3.3445,4.4496,0;1.2369,4.6795,0;.9614,4.0692,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-2.1695,-1.0563,0;2.0155,5.1215,0;3.2053,7.9506,0;2.708,8.8182,0;3.3904,8.633,0;1.4759,8.822,0;.9732,7.9576,0;.7924,8.6412,0;-3.03,-2.8057,0;-3.8193,-2.4493,0;6.5345,3.4281,0;
Duplicates	CHEMBL5199829_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p0.sdf