CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187838_p0 (2529772)

Formula C₂₉H₃₉ClN₈O₄S

MW 631.19

InChIKey KRXROXSPQRVKGS-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.93

logP 4.8166

PSA 143.57

MR 181.852

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.12672

PM7_Total_Energy_ev -7200.92413

PM7_Electronic_Energy_ev -73320.58934

PM7_Dipole_Debye 5.628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 597.71

PM7_COSMO_Volue_cubic_ang 741.08

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 2.7038227336122733

OPENEYE_Name ~{N}-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-piperidyl]-2-methoxy-anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)CCO)Cl)NS(=O)(=O)C

Canonical_SMILES OCCN1CCN(CC1)C1CCN(CC1)c1ccc(c(c1)OC)Nc1ncc(c(n1)Nc1ccccc1NS(=O)(=O)C)Cl

InChI 1/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)/f/h32-33H

InChI_3D 1S/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)

AuxInfo 1/1/N:26,27,1,2,4,5,3,6,17,18,19,20,23,24,21,22,28,29,7,8,25,9,14,10,11,12,13,15,16,43,30,35,36,31,37,34,32,33,40,38,39,41,42/E:(9,10)(11,12)(13,14)(15,16)(40,41)/F:m/E:m/CRV:43.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8;s14;;;;s17;s18;;;s21;s22;s17s18;;;;s28;s8d16;d15s16;s9s19s20;s21s22s25;s23s24s28;s10s15;s12s16;s11;;;s29;s13s26;s27s37d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s40;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;3.4815,4.0001,0;2.6025,-1.4924,0;2.6054,-3.4976,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;2.6199,4.5077,0;1.7334,-1.9976,0;1.7305,-3.0027,0;2.6052,2.5026,0;1.7346,3.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5057,7.0142,0;1.7707,7.0269,0;3.4984,6.009,0;1.7634,6.0217,0;.5423,8.6996,0;1.8804,9.8037,0;-.0973,9.4749,0;1.2408,10.579,0;2.6418,7.518,0;.0026,3.0152,0;-1.5175,-2.8873,0;-.3877,11.1897,0;-1.0242,11.961,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;1.5281,8.8678,0;.2487,10.4184,0;.8674,-1.4976,0;2.6023,1.5026,0;.2175,-3.8822,0;-1.1474,-4.2523,0;-.1526,-2.5173,0;-1.6606,12.7323,0;.8657,2.5102,0;-.65,-3.3848,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;3.916,4.2476,0;2.6017,-.9924,0;2.6083,-3.9976,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6792,7.4831,0;3.9975,6.9243,0;1.2776,6.9441,0;1.6041,7.4983,0;3.9912,6.0932,0;3.6678,5.5386,0;1.5871,5.5538,0;1.2718,6.1131,0;.7103,8.2287,0;.1075,8.4528,0;2.2053,10.1838,0;2.3109,9.5493,0;-.4212,9.0939,0;-.5293,9.7268,0;1.0754,11.0508,0;1.6763,10.8245,0;2.9657,7.899,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;-1.2688,-2.4536,0;-1.7662,-3.3211,0;-1.9512,-2.6386,0;-.0021,11.5079,0;-.7734,10.8715,0;-1.4098,11.6428,0;-.6385,12.2792,0;.4344,-1.7476,0;3.0346,1.2513,0;.219,-4.3822,0;-2.1537,12.6496,0;

Duplicates CHEMBL5187838_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.sdf

Formula	C₂₉H₃₉ClN₈O₄S
MW	631.19
InChIKey	KRXROXSPQRVKGS-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.93
logP	4.8166
PSA	143.57
MR	181.852
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.12672
PM7_Total_Energy_ev	-7200.92413
PM7_Electronic_Energy_ev	-73320.58934
PM7_Dipole_Debye	5.628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	597.71
PM7_COSMO_Volue_cubic_ang	741.08
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	2.7038227336122733
OPENEYE_Name	~{N}-[2-[[5-chloro-2-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-piperidyl]-2-methoxy-anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)CCO)Cl)NS(=O)(=O)C
Canonical_SMILES	OCCN1CCN(CC1)C1CCN(CC1)c1ccc(c(c1)OC)Nc1ncc(c(n1)Nc1ccccc1NS(=O)(=O)C)Cl
InChI	1/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)/f/h32-33H
InChI_3D	1S/C29H39ClN8O4S/c1-42-27-19-22(37-11-9-21(10-12-37)38-15-13-36(14-16-38)17-18-39)7-8-26(27)33-29-31-20-23(30)28(34-29)32-24-5-3-4-6-25(24)35-43(2,40)41/h3-8,19-21,35,39H,9-18H2,1-2H3,(H2,31,32,33,34)
AuxInfo	1/1/N:26,27,1,2,4,5,3,6,17,18,19,20,23,24,21,22,28,29,7,8,25,9,14,10,11,12,13,15,16,43,30,35,36,31,37,34,32,33,40,38,39,41,42/E:(9,10)(11,12)(13,14)(15,16)(40,41)/F:m/E:m/CRV:43.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d7;d4;d5s10;s6;s7d12;d8;s14;;;;s17;s18;;;s21;s22;s17s18;;;;s28;s8d16;d15s16;s9s19s20;s21s22s25;s23s24s28;s10s15;s12s16;s11;;;s29;s13s26;s27s37d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s40;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;3.4815,4.0001,0;2.6025,-1.4924,0;2.6054,-3.4976,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;2.6199,4.5077,0;1.7334,-1.9976,0;1.7305,-3.0027,0;2.6052,2.5026,0;1.7346,3.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5057,7.0142,0;1.7707,7.0269,0;3.4984,6.009,0;1.7634,6.0217,0;.5423,8.6996,0;1.8804,9.8037,0;-.0973,9.4749,0;1.2408,10.579,0;2.6418,7.518,0;.0026,3.0152,0;-1.5175,-2.8873,0;-.3877,11.1897,0;-1.0242,11.961,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;1.5281,8.8678,0;.2487,10.4184,0;.8674,-1.4976,0;2.6023,1.5026,0;.2175,-3.8822,0;-1.1474,-4.2523,0;-.1526,-2.5173,0;-1.6606,12.7323,0;.8657,2.5102,0;-.65,-3.3848,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;3.916,4.2476,0;2.6017,-.9924,0;2.6083,-3.9976,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6792,7.4831,0;3.9975,6.9243,0;1.2776,6.9441,0;1.6041,7.4983,0;3.9912,6.0932,0;3.6678,5.5386,0;1.5871,5.5538,0;1.2718,6.1131,0;.7103,8.2287,0;.1075,8.4528,0;2.2053,10.1838,0;2.3109,9.5493,0;-.4212,9.0939,0;-.5293,9.7268,0;1.0754,11.0508,0;1.6763,10.8245,0;2.9657,7.899,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;-1.2688,-2.4536,0;-1.7662,-3.3211,0;-1.9512,-2.6386,0;-.0021,11.5079,0;-.7734,10.8715,0;-1.4098,11.6428,0;-.6385,12.2792,0;.4344,-1.7476,0;3.0346,1.2513,0;.219,-4.3822,0;-2.1537,12.6496,0;
Duplicates	CHEMBL5187838_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187838_p0.sdf