CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198664_p7 (2541591)

Formula C₂₄H₂₈N₇

MW 414.53

InChIKey KSNKJPLSSXSINE-GJKNTCFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.8684

PSA 73.31

MR 135.165

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.94398

PM7_Total_Energy_ev -4621.16624

PM7_Electronic_Energy_ev -42024.2244

PM7_Dipole_Debye 26.50252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 438.69

PM7_COSMO_Volue_cubic_ang 516.92

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 5.775

PM7_Global_Hardness_ev 2.8875

PM7_Global_Softness_ev 0.3463203463203463

PM7_Chemical_Potential_ev -6.8105

PM7_Electronigativity_ev 6.8105

PM7_Back_Donation_Energy_ev -0.721875

PM7_Electrophilicity_ev 8.031672770562771

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

SMILES c1cc(cc2c1[nH]cc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC24H28N7/h27-28,30H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;2.0333,-10.853,0;-.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;1.6523,-11.1768,0;2.4143,-10.5292,0;2.357,-11.234,0;2.8483,1.7924,0;-1.2987,-.2519,0;1.3058,-3.2471,0;.5795,-9.9033,0;

Duplicates CHEMBL5198664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.sdf

Formula	C₂₄H₂₈N₇
MW	414.53
InChIKey	KSNKJPLSSXSINE-GJKNTCFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.8684
PSA	73.31
MR	135.165
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.94398
PM7_Total_Energy_ev	-4621.16624
PM7_Electronic_Energy_ev	-42024.2244
PM7_Dipole_Debye	26.50252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	438.69
PM7_COSMO_Volue_cubic_ang	516.92
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	5.775
PM7_Global_Hardness_ev	2.8875
PM7_Global_Softness_ev	0.3463203463203463
PM7_Chemical_Potential_ev	-6.8105
PM7_Electronigativity_ev	6.8105
PM7_Back_Donation_Energy_ev	-0.721875
PM7_Electrophilicity_ev	8.031672770562771
OPENEYE_Name	~{N}4-(1~{H}-indol-5-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1[nH]cc2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC24H28N7/h27-28,30H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;2.0333,-10.853,0;-.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;1.6523,-11.1768,0;2.4143,-10.5292,0;2.357,-11.234,0;2.8483,1.7924,0;-1.2987,-.2519,0;1.3058,-3.2471,0;.5795,-9.9033,0;
Duplicates	CHEMBL5198664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198664_p7.sdf