CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199214_p7 (2542168)

Formula C₂₈H₃₅ClN₉O₃S

MW 613.16

InChIKey FMRSVDDWXBXSTE-YGDYJAIWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.32

logP 5.6414

PSA 157.82

MR 174.115

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.98909

PM7_Total_Energy_ev -6908.73631

PM7_Electronic_Energy_ev -68658.11045

PM7_Dipole_Debye 50.05984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 574.26

PM7_COSMO_Volue_cubic_ang 709.06

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 6.343

PM7_Global_Hardness_ev 3.1715

PM7_Global_Softness_ev 0.31530821377896895

PM7_Chemical_Potential_ev -6.9565

PM7_Electronigativity_ev 6.9565

PM7_Back_Donation_Energy_ev -0.792875

PM7_Electrophilicity_ev 7.629338207472805

OPENEYE_Name ~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(4-ethylpiperazin-4-ium-1-yl)acetamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CC[NH+]1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C28H34ClN9O3S/c1-4-37-11-13-38(14-12-37)17-25(39)33-26-20-10-9-19(15-23(20)35-36-26)31-28-30-16-21(29)27(34-28)32-22-7-5-6-8-24(22)42(40,41)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,39)/p+1/fC28H35ClN9O3S/h31-33,35,37H/q+1

InChI_3D 1S/C28H34ClN9O3S/c1-4-37-11-13-38(14-12-37)17-25(39)33-26-20-10-9-19(15-23(20)35-36-26)31-28-30-16-21(29)27(34-28)32-22-7-5-6-8-24(22)42(40,41)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,39)/p+1

AuxInfo 1/1/N:23,24,25,27,1,2,4,6,5,3,21,22,19,20,7,8,26,28,11,9,14,12,10,13,18,15,16,17,42,29,36,35,37,30,32,31,34,33,38,39,40,41/E:(2,3)(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;s19;s20;;;;s18;s23;s24s25;s8d17;d16s17;d15;s10s31;s19s20s26;s21s22s27;s12s16;s11s17;s15s18;d18;;;s13s28d39d40;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s35;s36;s37;s34;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;7.5548,-6.7385,0;3.9676,6.6285,0;2.9728,4.8935,0;4.2899,-2.4227,0;6.7058,-6.2102,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;7.819,-6.314,0;7.2906,-7.163,0;7.9793,-7.0027,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;2.6682,-1.6352,0;5.0317,-5.7488,0;

Duplicates CHEMBL5199214_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.sdf

Formula	C₂₈H₃₅ClN₉O₃S
MW	613.16
InChIKey	FMRSVDDWXBXSTE-YGDYJAIWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.32
logP	5.6414
PSA	157.82
MR	174.115
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.98909
PM7_Total_Energy_ev	-6908.73631
PM7_Electronic_Energy_ev	-68658.11045
PM7_Dipole_Debye	50.05984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	574.26
PM7_COSMO_Volue_cubic_ang	709.06
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	6.343
PM7_Global_Hardness_ev	3.1715
PM7_Global_Softness_ev	0.31530821377896895
PM7_Chemical_Potential_ev	-6.9565
PM7_Electronigativity_ev	6.9565
PM7_Back_Donation_Energy_ev	-0.792875
PM7_Electrophilicity_ev	7.629338207472805
OPENEYE_Name	~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(4-ethylpiperazin-4-ium-1-yl)acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CC[NH+]1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C28H34ClN9O3S/c1-4-37-11-13-38(14-12-37)17-25(39)33-26-20-10-9-19(15-23(20)35-36-26)31-28-30-16-21(29)27(34-28)32-22-7-5-6-8-24(22)42(40,41)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,39)/p+1/fC28H35ClN9O3S/h31-33,35,37H/q+1
InChI_3D	1S/C28H34ClN9O3S/c1-4-37-11-13-38(14-12-37)17-25(39)33-26-20-10-9-19(15-23(20)35-36-26)31-28-30-16-21(29)27(34-28)32-22-7-5-6-8-24(22)42(40,41)18(2)3/h5-10,15-16,18H,4,11-14,17H2,1-3H3,(H2,30,31,32,34)(H2,33,35,36,39)/p+1
AuxInfo	1/1/N:23,24,25,27,1,2,4,6,5,3,21,22,19,20,7,8,26,28,11,9,14,12,10,13,18,15,16,17,42,29,36,35,37,30,32,31,34,33,38,39,40,41/E:(2,3)(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;s19;s20;;;;s18;s23;s24s25;s8d17;d16s17;d15;s10s31;s19s20s26;s21s22s27;s12s16;s11s17;s15s18;d18;;;s13s28d39d40;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s35;s36;s37;s34;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;7.5548,-6.7385,0;3.9676,6.6285,0;2.9728,4.8935,0;4.2899,-2.4227,0;6.7058,-6.2102,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;7.819,-6.314,0;7.2906,-7.163,0;7.9793,-7.0027,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;2.6682,-1.6352,0;5.0317,-5.7488,0;
Duplicates	CHEMBL5199214_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p7.sdf