CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199214_p0 (2542167)

Formula C₂₈H₃₄ClN₉O₃S

MW 612.15

InChIKey FMRSVDDWXBXSTE-GVDDSPQRNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.32

logP 5.4272

PSA 156.62

MR 173.152

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.00752

PM7_Total_Energy_ev -6901.41983

PM7_Electronic_Energy_ev -68945.05509

PM7_Dipole_Debye 6.83289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 567.97

PM7_COSMO_Volue_cubic_ang 704.41

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.106808187919463

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCN(CC5)CC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CCN1CCN(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)/f/h31-33,35H

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)

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3336,-2.0068,0;2.2803,-4.6502,0;3.9302,-4.1142,0;2.5909,-5.6061,0;4.2408,-5.0701,0;4.1906,-7.7229,0;3.9676,6.6285,0;2.9728,4.8935,0;2.6426,-2.9579,0;3.8816,-6.7718,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;2.9515,-3.9089,0;3.5726,-5.8208,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;1.3555,-1.7988,0;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;1.9732,-4.2556,0;1.8386,-4.8845,0;4.4253,-4.0442,0;3.9468,-3.6145,0;2.0956,-5.6747,0;2.5715,-6.1057,0;4.5501,-5.4629,0;4.6818,-4.8345,0;3.715,-7.8774,0;4.6661,-7.5684,0;4.3451,-8.1984,0;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;2.167,-3.1123,0;3.1181,-2.8034,0;4.3571,-6.6174,0;3.4061,-6.9263,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;3.4918,-1.3677,0;

Duplicates CHEMBL5199214_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.sdf

Formula	C₂₈H₃₄ClN₉O₃S
MW	612.15
InChIKey	FMRSVDDWXBXSTE-GVDDSPQRNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.32
logP	5.4272
PSA	156.62
MR	173.152
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.00752
PM7_Total_Energy_ev	-6901.41983
PM7_Electronic_Energy_ev	-68945.05509
PM7_Dipole_Debye	6.83289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	567.97
PM7_COSMO_Volue_cubic_ang	704.41
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.106808187919463
OPENEYE_Name	~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(4-ethylpiperazin-1-yl)acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCN(CC5)CC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCN1CCN(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)/f/h31-33,35H
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)
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3336,-2.0068,0;2.2803,-4.6502,0;3.9302,-4.1142,0;2.5909,-5.6061,0;4.2408,-5.0701,0;4.1906,-7.7229,0;3.9676,6.6285,0;2.9728,4.8935,0;2.6426,-2.9579,0;3.8816,-6.7718,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;2.9515,-3.9089,0;3.5726,-5.8208,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;1.3555,-1.7988,0;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;1.9732,-4.2556,0;1.8386,-4.8845,0;4.4253,-4.0442,0;3.9468,-3.6145,0;2.0956,-5.6747,0;2.5715,-6.1057,0;4.5501,-5.4629,0;4.6818,-4.8345,0;3.715,-7.8774,0;4.6661,-7.5684,0;4.3451,-8.1984,0;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;2.167,-3.1123,0;3.1181,-2.8034,0;4.3571,-6.6174,0;3.4061,-6.9263,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;3.4918,-1.3677,0;
Duplicates	CHEMBL5199214_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199214_p0.sdf