CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199829_p7 (2542827)

Formula C₃₆H₄₀ClN₁₀OS

MW 696.29

InChIKey LKXGJCAIIDCTPQ-ZLCLSOBGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.48

logP 6.2453

PSA 157.9

MR 197.605

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.34288

PM7_Total_Energy_ev -7554.47795

PM7_Electronic_Energy_ev -80741.81581

PM7_Dipole_Debye 38.5888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 666.19

PM7_COSMO_Volue_cubic_ang 809.41

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 5.81

PM7_Global_Hardness_ev 2.905

PM7_Global_Softness_ev 0.3442340791738382

PM7_Chemical_Potential_ev -6.81

PM7_Electronigativity_ev 6.81

PM7_Back_Donation_Energy_ev -0.72625

PM7_Electrophilicity_ev 7.982117039586919

OPENEYE_Name [(1~{S})-1'-[5-[[2-chloro-6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridyl]sulfanyl]pyrazin-2-yl]spiro[indane-2,4'-piperidine]-1-yl]ammonium

SMILES c1ccc2c(c1)CC3(C2[NH3+])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]2[NH3+])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)/p+1/fC36H40ClN10OS/h38,43H/q+1

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)/p+1/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;-2.866,-2.6054,0;-3.7774,-2.1939,0;6.5345,3.4281,0;-3.5275,-2.8554,0;

Duplicates CHEMBL5199829_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.sdf

Formula	C₃₆H₄₀ClN₁₀OS
MW	696.29
InChIKey	LKXGJCAIIDCTPQ-ZLCLSOBGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.48
logP	6.2453
PSA	157.9
MR	197.605
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.34288
PM7_Total_Energy_ev	-7554.47795
PM7_Electronic_Energy_ev	-80741.81581
PM7_Dipole_Debye	38.5888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	666.19
PM7_COSMO_Volue_cubic_ang	809.41
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	5.81
PM7_Global_Hardness_ev	2.905
PM7_Global_Softness_ev	0.3442340791738382
PM7_Chemical_Potential_ev	-6.81
PM7_Electronigativity_ev	6.81
PM7_Back_Donation_Energy_ev	-0.72625
PM7_Electrophilicity_ev	7.982117039586919
OPENEYE_Name	[(1~{S})-1'-[5-[[2-chloro-6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridyl]sulfanyl]pyrazin-2-yl]spiro[indane-2,4'-piperidine]-1-yl]ammonium
SMILES	c1ccc2c(c1)CC3(C2[NH3+])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]2[NH3+])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)/p+1/fC36H40ClN10OS/h38,43H/q+1
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)/p+1/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;-2.866,-2.6054,0;-3.7774,-2.1939,0;6.5345,3.4281,0;-3.5275,-2.8554,0;
Duplicates	CHEMBL5199829_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199829_p7.sdf