CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198664_p0 (2541590)

Formula C₂₄H₂₇N₇

MW 413.52

InChIKey KSNKJPLSSXSINE-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.6542

PSA 72.11

MR 134.202

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.9378

PM7_Total_Energy_ev -4614.00121

PM7_Electronic_Energy_ev -41595.18031

PM7_Dipole_Debye 3.56394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.536

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 435.46

PM7_COSMO_Volue_cubic_ang 512.18

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 7.536

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -3.8635

PM7_Electronigativity_ev 3.8635

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 2.0322167801225324

OPENEYE_Name ~{N}4-(1~{H}-indol-5-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc2c1[nH]cc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)cc[nH]2)C

InChI 1/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)/f/h27-28H

InChI_3D 1S/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)

AuxInfo 1/1/N:23,24,5,6,4,2,3,1,7,10,21,22,19,20,8,9,12,11,15,16,14,13,17,18,27,25,30,31,26,29,28/E:(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s7s8;d9;s1d11;s2d3;s5d6;s4d8;s12;;;;s19;s20;s12;;s9d18;d17s18;s10s13;s14s19s20;s21s22s24;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s27;s30;s31;/rC:.868,1.5138,0;.0173,-6.0156,0;1.7523,-6.0081,0;0,1.0058,0;.0129,-5.0104,0;1.7479,-5.0029,0;2.6938,-.3125,0;.868,-.4978,0;-1.7291,-3.0052,0;3.2858,.5023,0;1.736,-.0012,0;-1.7305,-2.0001,0;1.736,1.0058,0;.887,-6.5093,0;.8782,-4.4989,0;;-.8639,-1.5013,0;.0057,-3.0027,0;1.7608,-8.0031,0;.0261,-8.0107,0;1.7652,-9.0082,0;.0304,-9.0157,0;-2.5966,-1.5002,0;.9043,-10.5195,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,1.3169,0;.8913,-7.5093,0;.9,-9.5195,0;-.8653,-.5013,0;.8739,-3.4989,0;.868,2.0138,0;-.4143,-6.2681,0;2.186,-6.2568,0;-.4337,1.2545,0;-.4219,-4.7635,0;2.1806,-4.7523,0;2.8483,-.788,0;.8677,-.9978,0;-2.1625,-3.2546,0;3.7858,.5023,0;1.9289,-7.5322,0;2.2537,-8.0874,0;-.4661,-8.0992,0;-.1461,-7.5412,0;2.257,-8.9183,0;1.94,-9.4767,0;-.1404,-9.4857,0;-.4622,-8.9301,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;1.4043,-10.5173,0;.4043,-10.5216,0;.9065,-11.0195,0;2.8483,1.7924,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5198664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.sdf

Formula	C₂₄H₂₇N₇
MW	413.52
InChIKey	KSNKJPLSSXSINE-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.6542
PSA	72.11
MR	134.202
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.9378
PM7_Total_Energy_ev	-4614.00121
PM7_Electronic_Energy_ev	-41595.18031
PM7_Dipole_Debye	3.56394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.536
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	435.46
PM7_COSMO_Volue_cubic_ang	512.18
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	7.536
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-3.8635
PM7_Electronigativity_ev	3.8635
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	2.0322167801225324
OPENEYE_Name	~{N}4-(1~{H}-indol-5-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1[nH]cc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)cc[nH]2)C
InChI	1/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)/f/h27-28H
InChI_3D	1S/C24H27N7/c1-17-16-26-24(29-23(17)27-20-5-8-22-18(15-20)9-10-25-22)28-19-3-6-21(7-4-19)31-13-11-30(2)12-14-31/h3-10,15-16,25H,11-14H2,1-2H3,(H2,26,27,28,29)
AuxInfo	1/1/N:23,24,5,6,4,2,3,1,7,10,21,22,19,20,8,9,12,11,15,16,14,13,17,18,27,25,30,31,26,29,28/E:(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s7s8;d9;s1d11;s2d3;s5d6;s4d8;s12;;;;s19;s20;s12;;s9d18;d17s18;s10s13;s14s19s20;s21s22s24;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s27;s30;s31;/rC:.868,1.5138,0;.0173,-6.0156,0;1.7523,-6.0081,0;0,1.0058,0;.0129,-5.0104,0;1.7479,-5.0029,0;2.6938,-.3125,0;.868,-.4978,0;-1.7291,-3.0052,0;3.2858,.5023,0;1.736,-.0012,0;-1.7305,-2.0001,0;1.736,1.0058,0;.887,-6.5093,0;.8782,-4.4989,0;;-.8639,-1.5013,0;.0057,-3.0027,0;1.7608,-8.0031,0;.0261,-8.0107,0;1.7652,-9.0082,0;.0304,-9.0157,0;-2.5966,-1.5002,0;.9043,-10.5195,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,1.3169,0;.8913,-7.5093,0;.9,-9.5195,0;-.8653,-.5013,0;.8739,-3.4989,0;.868,2.0138,0;-.4143,-6.2681,0;2.186,-6.2568,0;-.4337,1.2545,0;-.4219,-4.7635,0;2.1806,-4.7523,0;2.8483,-.788,0;.8677,-.9978,0;-2.1625,-3.2546,0;3.7858,.5023,0;1.9289,-7.5322,0;2.2537,-8.0874,0;-.4661,-8.0992,0;-.1461,-7.5412,0;2.257,-8.9183,0;1.94,-9.4767,0;-.1404,-9.4857,0;-.4622,-8.9301,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;1.4043,-10.5173,0;.4043,-10.5216,0;.9065,-11.0195,0;2.8483,1.7924,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5198664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p0.sdf