CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185977_p7 (2527797)

Formula C₃₂H₃₆Cl₂N₇O₃

MW 637.59

InChIKey ISXOAFKPXZKJSN-TXBICZJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 6.9369

PSA 108.84

MR 183.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.83203

PM7_Total_Energy_ev -7130.48511

PM7_Electronic_Energy_ev -75586.30097

PM7_Dipole_Debye 23.80202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 589.59

PM7_COSMO_Volue_cubic_ang 742.87

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 5.715

PM7_Global_Hardness_ev 2.8575

PM7_Global_Softness_ev 0.34995625546806647

PM7_Chemical_Potential_ev -6.5305

PM7_Electronigativity_ev 6.5305

PM7_Back_Donation_Energy_ev -0.714375

PM7_Electrophilicity_ev 7.462367497812774

OPENEYE_Name ~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-(4-morpholin-4-ium-4-yl-1-piperidyl)phenyl]prop-2-enamide

SMILES c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCC(CC4)[NH+]5CCOCC5)OC(c6c(cncc6Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CC[C@H](CC1)[NH+]1CCOCC1

InChI 1/C32H35Cl2N7O3/c1-3-30(42)36-29-16-22(40-10-8-21(9-11-40)41-12-14-43-15-13-41)4-6-28(29)37-32-24-17-23(5-7-27(24)38-39-32)44-20(2)31-25(33)18-35-19-26(31)34/h3-7,16-21H,1,8-15H2,2H3,(H,36,42)(H2,37,38,39)/p+1/fC32H36Cl2N7O3/h36-38,41H/q+1

InChI_3D 1S/C32H35Cl2N7O3/c1-3-30(42)36-29-16-22(40-10-8-21(9-11-40)41-12-14-43-15-13-41)4-6-28(29)37-32-24-17-23(5-7-27(24)38-39-32)44-20(2)31-25(33)18-35-19-26(31)34/h3-7,16-21H,1,8-15H2,2H3,(H,36,42)(H2,37,38,39)/p+1/t20-/m1/s1

AuxInfo 1/1/N:19,31,20,2,4,3,1,22,23,24,25,26,27,28,29,6,5,7,8,32,30,12,15,9,16,17,11,13,14,21,10,18,43,44,33,39,38,35,34,36,37,40,41,42/E:(8,9)(10,11)(12,13)(14,15)(18,19)(25,26)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s26;s27;s22s23;;s10s31;s7d8;d18;s11s34;s12s24s25;s26s27s30;s13s18;s14s21;d21;s28s29;s15s32;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s35;s38;s39;s37;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;9.3146,-1.6983,0;8.9612,-3.3969,0;8.3304,-1.4936,0;7.9771,-3.1922,0;11.0201,-4.9728,0;11.3735,-3.2742,0;12.0043,-5.1775,0;12.3576,-3.4789,0;9.625,-2.6489,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;10.7097,-4.0222,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;12.678,-4.4316,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;9.8095,-1.6275,0;9.3303,-1.1985,0;8.7764,-3.8615,0;9.3869,-3.6592,0;8.5166,-1.0295,0;7.9063,-1.2288,0;7.4826,-3.2659,0;7.9628,-3.692,0;10.5252,-5.0436,0;11.0044,-5.4726,0;11.5583,-2.8096,0;10.9478,-3.0119,0;11.8181,-5.6416,0;12.4284,-5.4423,0;12.8521,-3.4052,0;12.3719,-2.9791,0;10.0657,-2.4127,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;10.269,-4.2584,0;

Duplicates CHEMBL5185977_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.sdf

Formula	C₃₂H₃₆Cl₂N₇O₃
MW	637.59
InChIKey	ISXOAFKPXZKJSN-TXBICZJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	6.9369
PSA	108.84
MR	183.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.83203
PM7_Total_Energy_ev	-7130.48511
PM7_Electronic_Energy_ev	-75586.30097
PM7_Dipole_Debye	23.80202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	589.59
PM7_COSMO_Volue_cubic_ang	742.87
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	5.715
PM7_Global_Hardness_ev	2.8575
PM7_Global_Softness_ev	0.34995625546806647
PM7_Chemical_Potential_ev	-6.5305
PM7_Electronigativity_ev	6.5305
PM7_Back_Donation_Energy_ev	-0.714375
PM7_Electrophilicity_ev	7.462367497812774
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-(4-morpholin-4-ium-4-yl-1-piperidyl)phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCC(CC4)[NH+]5CCOCC5)OC(c6c(cncc6Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CC[C@H](CC1)[NH+]1CCOCC1
InChI	1/C32H35Cl2N7O3/c1-3-30(42)36-29-16-22(40-10-8-21(9-11-40)41-12-14-43-15-13-41)4-6-28(29)37-32-24-17-23(5-7-27(24)38-39-32)44-20(2)31-25(33)18-35-19-26(31)34/h3-7,16-21H,1,8-15H2,2H3,(H,36,42)(H2,37,38,39)/p+1/fC32H36Cl2N7O3/h36-38,41H/q+1
InChI_3D	1S/C32H35Cl2N7O3/c1-3-30(42)36-29-16-22(40-10-8-21(9-11-40)41-12-14-43-15-13-41)4-6-28(29)37-32-24-17-23(5-7-27(24)38-39-32)44-20(2)31-25(33)18-35-19-26(31)34/h3-7,16-21H,1,8-15H2,2H3,(H,36,42)(H2,37,38,39)/p+1/t20-/m1/s1
AuxInfo	1/1/N:19,31,20,2,4,3,1,22,23,24,25,26,27,28,29,6,5,7,8,32,30,12,15,9,16,17,11,13,14,21,10,18,43,44,33,39,38,35,34,36,37,40,41,42/E:(8,9)(10,11)(12,13)(14,15)(18,19)(25,26)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s26;s27;s22s23;;s10s31;s7d8;d18;s11s34;s12s24s25;s26s27s30;s13s18;s14s21;d21;s28s29;s15s32;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s35;s38;s39;s37;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;9.3146,-1.6983,0;8.9612,-3.3969,0;8.3304,-1.4936,0;7.9771,-3.1922,0;11.0201,-4.9728,0;11.3735,-3.2742,0;12.0043,-5.1775,0;12.3576,-3.4789,0;9.625,-2.6489,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;10.7097,-4.0222,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;12.678,-4.4316,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;9.8095,-1.6275,0;9.3303,-1.1985,0;8.7764,-3.8615,0;9.3869,-3.6592,0;8.5166,-1.0295,0;7.9063,-1.2288,0;7.4826,-3.2659,0;7.9628,-3.692,0;10.5252,-5.0436,0;11.0044,-5.4726,0;11.5583,-2.8096,0;10.9478,-3.0119,0;11.8181,-5.6416,0;12.4284,-5.4423,0;12.8521,-3.4052,0;12.3719,-2.9791,0;10.0657,-2.4127,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;10.269,-4.2584,0;
Duplicates	CHEMBL5185977_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185977_p7.sdf