CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194425_p7 (2537035)

Formula C₃₂H₃₅Cl₂FN₇O₃

MW 655.58

InChIKey NSQXUXMIWSHGRV-PFWSVUSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 45

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 4.74

logP 7.076

PSA 108.84

MR 183.264

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.03949

PM7_Total_Energy_ev -7582.4236

PM7_Electronic_Energy_ev -80927.57118

PM7_Dipole_Debye 22.5003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -3.068

PM7_COSMO_Area_square_ang 569.63

PM7_COSMO_Volue_cubic_ang 741.61

PM7_Electron_Affinity_ev 3.068

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 6.835

PM7_Global_Hardness_ev 3.4175

PM7_Global_Softness_ev 0.29261155815654716

PM7_Chemical_Potential_ev -6.4855

PM7_Electronigativity_ev 6.4855

PM7_Back_Donation_Energy_ev -0.854375

PM7_Electrophilicity_ev 6.153871287490856

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

SMILES c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CCC(CC4)[NH+]5CCOCC5)NC(=O)C=C)OC(c6c(cncc6Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CC[C@H](CC1)[NH+]1CCOCC1

InChI 1/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/p+1/fC32H35Cl2FN7O3/h37-39,42H/q+1

InChI_3D 1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,31,20,2,1,22,23,24,25,26,27,28,29,5,4,3,6,7,32,30,11,14,8,16,17,15,10,12,21,9,13,18,44,45,43,33,39,38,35,34,36,37,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;;s26;s27;s22s23;;s9s31;s6d7;d18;s10s34;s11s24s25;s26s27s30;s13s18;s12s21;d21;s28s29;s14s32;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;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;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;8.5801,-1.583,0;8.2118,-3.2785,0;7.5978,-1.3697,0;7.2296,-3.0651,0;10.2568,-4.8725,0;10.625,-3.177,0;11.2391,-5.0858,0;11.6073,-3.3904,0;8.8821,-2.5364,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;6.9176,-2.1096,0;9.9547,-3.9191,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;11.9193,-4.3459,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;9.0757,-1.5166,0;8.6003,-1.0834,0;8.0229,-3.7414,0;8.6352,-3.5445,0;7.7881,-.9073,0;7.176,-1.1012,0;6.7344,-3.1345,0;7.2109,-3.5648,0;9.7612,-4.9389,0;10.2366,-5.3721,0;10.814,-2.7141,0;10.2017,-2.911,0;11.0488,-5.5482,0;11.6609,-5.3543,0;12.1025,-3.321,0;11.626,-2.8907,0;9.3249,-2.304,0;-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;3.1295,-3.066,0;9.512,-4.1515,0;

Duplicates CHEMBL5194425_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.sdf

Formula	C₃₂H₃₅Cl₂FN₇O₃
MW	655.58
InChIKey	NSQXUXMIWSHGRV-PFWSVUSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	45
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	4.74
logP	7.076
PSA	108.84
MR	183.264
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.03949
PM7_Total_Energy_ev	-7582.4236
PM7_Electronic_Energy_ev	-80927.57118
PM7_Dipole_Debye	22.5003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-3.068
PM7_COSMO_Area_square_ang	569.63
PM7_COSMO_Volue_cubic_ang	741.61
PM7_Electron_Affinity_ev	3.068
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	6.835
PM7_Global_Hardness_ev	3.4175
PM7_Global_Softness_ev	0.29261155815654716
PM7_Chemical_Potential_ev	-6.4855
PM7_Electronigativity_ev	6.4855
PM7_Back_Donation_Energy_ev	-0.854375
PM7_Electrophilicity_ev	6.153871287490856
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoro-5-(4-morpholin-4-ium-4-yl-1-piperidyl)phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CCC(CC4)[NH+]5CCOCC5)NC(=O)C=C)OC(c6c(cncc6Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CC[C@H](CC1)[NH+]1CCOCC1
InChI	1/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/p+1/fC32H35Cl2FN7O3/h37-39,42H/q+1
InChI_3D	1S/C32H34Cl2FN7O3/c1-3-29(43)37-28-15-21(41-8-6-20(7-9-41)42-10-12-44-13-11-42)14-26(35)31(28)38-32-23-16-22(4-5-27(23)39-40-32)45-19(2)30-24(33)17-36-18-25(30)34/h3-5,14-20H,1,6-13H2,2H3,(H,37,43)(H2,38,39,40)/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,31,20,2,1,22,23,24,25,26,27,28,29,5,4,3,6,7,32,30,11,14,8,16,17,15,10,12,21,9,13,18,44,45,43,33,39,38,35,34,36,37,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)(33,34)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;;s26;s27;s22s23;;s9s31;s6d7;d18;s10s34;s11s24s25;s26s27s30;s13s18;s12s21;d21;s28s29;s14s32;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;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;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;8.5801,-1.583,0;8.2118,-3.2785,0;7.5978,-1.3697,0;7.2296,-3.0651,0;10.2568,-4.8725,0;10.625,-3.177,0;11.2391,-5.0858,0;11.6073,-3.3904,0;8.8821,-2.5364,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;6.9176,-2.1096,0;9.9547,-3.9191,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;11.9193,-4.3459,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;9.0757,-1.5166,0;8.6003,-1.0834,0;8.0229,-3.7414,0;8.6352,-3.5445,0;7.7881,-.9073,0;7.176,-1.1012,0;6.7344,-3.1345,0;7.2109,-3.5648,0;9.7612,-4.9389,0;10.2366,-5.3721,0;10.814,-2.7141,0;10.2017,-2.911,0;11.0488,-5.5482,0;11.6609,-5.3543,0;12.1025,-3.321,0;11.626,-2.8907,0;9.3249,-2.304,0;-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;3.1295,-3.066,0;9.512,-4.1515,0;
Duplicates	CHEMBL5194425_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194425_p7.sdf