CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185531_p7 (2527320)

Formula C₂₈H₃₂ClN₈O₂

MW 548.07

InChIKey LZUAJLZYOCSDRM-ANCVRXJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 5.1711

PSA 119.48

MR 162.649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.72095

PM7_Total_Energy_ev -6211.73723

PM7_Electronic_Energy_ev -65798.62337

PM7_Dipole_Debye 13.87875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -3.17

PM7_COSMO_Area_square_ang 493.28

PM7_COSMO_Volue_cubic_ang 649.64

PM7_Electron_Affinity_ev 3.17

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -6.8475

PM7_Electronigativity_ev 6.8475

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 6.375017845003399

OPENEYE_Name 2-[[5-chloro-2-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CC[NH+](CC5)CC)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CC[NH+](CC1)CC)C

InChI 1/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/p+1/fC28H32ClN8O2/h30,33-34,36H/q+1

InChI_3D 1S/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/p+1

AuxInfo 1/1/N:26,25,27,28,1,2,4,5,6,3,23,24,21,22,7,8,16,13,9,10,15,14,12,11,17,20,19,18,39,36,29,31,35,34,30,33,32,38,37/E:(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s26;s8d18;d17s18;s12s16;s19s21s22;s23s24s28;s14s17;s13s18;s20s27;d19;d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s34;s35;s36;s33;/rC:-4.3334,4.5111,0;-3.4658,4.0136,0;.868,-.4978,0;-5.2008,4.0135,0;-3.4658,3.0084,0;;.868,1.5138,0;-2.5993,-.5018,0;1.736,-.0012,0;-5.2008,3.0083,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5007,0;-3.4698,.0007,0;3.2858,.5023,0;-3.4671,1.0007,0;-1.732,1.0007,0;3.2345,-1.9769,0;-6.0682,2.5108,0;1.5878,-2.5093,0;2.8769,-3.6702,0;.9152,-3.2562,0;2.2044,-4.4171,0;4.2858,.5024,0;-1.5038,-4.5911,0;-6.9299,4.0133,0;-.5133,-4.4539,0;-1.7262,-.0043,0;-2.6025,1.5032,0;2.6938,1.3169,0;2.5653,-2.72,0;1.2202,-4.2138,0;-4.3332,1.5007,0;-.8675,1.5032,0;-6.9328,3.0133,0;4.2126,-2.1848,0;-6.0711,1.5108,0;-4.3365,-.4981,0;-4.3334,5.0111,0;-3.0332,4.2643,0;.8677,-.9978,0;-5.6335,4.2641,0;-3.032,2.7597,0;-.4327,-.2506,0;.868,2.0138,0;-2.6008,-1.0017,0;1.776,-2.0461,0;1.164,-2.244,0;3.1851,-4.0639,0;3.318,-3.4347,0;.6081,-2.8616,0;.4728,-3.4892,0;2.0188,-4.8814,0;2.6289,-4.6813,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.5724,-4.0959,0;-1.4352,-5.0864,0;-1.9991,-4.6597,0;-7.4299,4.0148,0;-6.4299,4.0119,0;-6.9285,4.5133,0;-.4447,-4.9492,0;-.5819,-3.9587,0;2.8483,1.7924,0;-4.7662,1.2507,0;-.869,2.0032,0;-7.3665,2.7646,0;1.2037,-4.7135,0;

Duplicates CHEMBL5185531_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.sdf

Formula	C₂₈H₃₂ClN₈O₂
MW	548.07
InChIKey	LZUAJLZYOCSDRM-ANCVRXJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	5.1711
PSA	119.48
MR	162.649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.72095
PM7_Total_Energy_ev	-6211.73723
PM7_Electronic_Energy_ev	-65798.62337
PM7_Dipole_Debye	13.87875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-3.17
PM7_COSMO_Area_square_ang	493.28
PM7_COSMO_Volue_cubic_ang	649.64
PM7_Electron_Affinity_ev	3.17
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-6.8475
PM7_Electronigativity_ev	6.8475
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	6.375017845003399
OPENEYE_Name	2-[[5-chloro-2-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CC[NH+](CC5)CC)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CC[NH+](CC1)CC)C
InChI	1/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/p+1/fC28H32ClN8O2/h30,33-34,36H/q+1
InChI_3D	1S/C28H31ClN8O2/c1-4-36-11-13-37(14-12-36)27(39)24-17(2)32-23-15-18(9-10-19(23)24)33-28-31-16-21(29)25(35-28)34-22-8-6-5-7-20(22)26(38)30-3/h5-10,15-16,32H,4,11-14H2,1-3H3,(H,30,38)(H2,31,33,34,35)/p+1
AuxInfo	1/1/N:26,25,27,28,1,2,4,5,6,3,23,24,21,22,7,8,16,13,9,10,15,14,12,11,17,20,19,18,39,36,29,31,35,34,30,33,32,38,37/E:(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s26;s8d18;d17s18;s12s16;s19s21s22;s23s24s28;s14s17;s13s18;s20s27;d19;d20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s34;s35;s36;s33;/rC:-4.3334,4.5111,0;-3.4658,4.0136,0;.868,-.4978,0;-5.2008,4.0135,0;-3.4658,3.0084,0;;.868,1.5138,0;-2.5993,-.5018,0;1.736,-.0012,0;-5.2008,3.0083,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5007,0;-3.4698,.0007,0;3.2858,.5023,0;-3.4671,1.0007,0;-1.732,1.0007,0;3.2345,-1.9769,0;-6.0682,2.5108,0;1.5878,-2.5093,0;2.8769,-3.6702,0;.9152,-3.2562,0;2.2044,-4.4171,0;4.2858,.5024,0;-1.5038,-4.5911,0;-6.9299,4.0133,0;-.5133,-4.4539,0;-1.7262,-.0043,0;-2.6025,1.5032,0;2.6938,1.3169,0;2.5653,-2.72,0;1.2202,-4.2138,0;-4.3332,1.5007,0;-.8675,1.5032,0;-6.9328,3.0133,0;4.2126,-2.1848,0;-6.0711,1.5108,0;-4.3365,-.4981,0;-4.3334,5.0111,0;-3.0332,4.2643,0;.8677,-.9978,0;-5.6335,4.2641,0;-3.032,2.7597,0;-.4327,-.2506,0;.868,2.0138,0;-2.6008,-1.0017,0;1.776,-2.0461,0;1.164,-2.244,0;3.1851,-4.0639,0;3.318,-3.4347,0;.6081,-2.8616,0;.4728,-3.4892,0;2.0188,-4.8814,0;2.6289,-4.6813,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.5724,-4.0959,0;-1.4352,-5.0864,0;-1.9991,-4.6597,0;-7.4299,4.0148,0;-6.4299,4.0119,0;-6.9285,4.5133,0;-.4447,-4.9492,0;-.5819,-3.9587,0;2.8483,1.7924,0;-4.7662,1.2507,0;-.869,2.0032,0;-7.3665,2.7646,0;1.2037,-4.7135,0;
Duplicates	CHEMBL5185531_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185531_p7.sdf