CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199913_p7 (2542905)

Formula C₂₃H₂₇N₈O

MW 431.52

InChIKey BFGGMZAXEALTIT-IHBIRJRQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 3.9636

PSA 95.43

MR 134.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.1914

PM7_Total_Energy_ev -4965.03606

PM7_Electronic_Energy_ev -46571.62434

PM7_Dipole_Debye 21.09606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 416.92

PM7_COSMO_Volue_cubic_ang 521.35

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 6.318

PM7_Global_Hardness_ev 3.159

PM7_Global_Softness_ev 0.31655587211142766

PM7_Chemical_Potential_ev -6.916

PM7_Electronigativity_ev 6.916

PM7_Back_Donation_Energy_ev -0.78975

PM7_Electrophilicity_ev 7.570600823045267

OPENEYE_Name ~{N}4-(1~{H}-indazol-6-yl)-5-methoxy-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)OC

Canonical_SMILES COc1cnc(nc1Nc1ccc2c(c1)[nH]nc2)Nc1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1/fC23H27N8O/h26-27,29-30H/q+1

InChI_3D 1S/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1

AuxInfo 1/1/N:22,23,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,11,15,16,17,24,25,30,31,26,27,29,28,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;;s9d17;d8;d16s17;s11s25;s12s18s19;s20s21s22;s14s16;s13s17;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s30;s31;s29;/rC:.868,-.4979,0;-.0089,7.0214,0;1.7261,7.0214,0;;-.0089,6.0162,0;1.7261,6.0162,0;.868,1.5137,0;2.6938,-.3126,0;-1.7422,4.0034,0;1.736,-.0013,0;1.736,1.0058,0;.8586,7.5189,0;.8586,5.5085,0;0,1.0058,0;-1.7392,2.9983,0;-.8704,2.5033,0;-.0074,4.0085,0;1.726,9.0165,0;-.0088,9.0165,0;1.7259,10.0216,0;-.0089,10.0216,0;-.269,11.8675,0;-3.4713,2.9909,0;-.8762,4.5135,0;3.2858,.5022,0;-.0044,3.0034,0;2.6938,1.3168,0;.8586,8.5189,0;.8585,10.5291,0;-.8675,1.5033,0;.8586,4.5085,0;-2.6031,2.4946,0;.8677,-.9979,0;-.4416,7.272,0;2.1587,7.2721,0;-.4327,-.2506,0;-.4426,5.7675,0;2.1599,5.7675,0;.868,2.0137,0;2.8483,-.7881,0;-2.1766,4.2509,0;1.8961,8.5464,0;2.2184,9.1029,0;-.5013,9.1029,0;-.179,8.5463,0;2.2182,9.9339,0;1.8987,10.4908,0;-.1817,10.4908,0;-.5011,9.9338,0;.1134,12.1896,0;-.6514,11.5454,0;-.5911,12.2499,0;-3.2231,3.425,0;-3.7194,2.5568,0;-3.9053,3.239,0;2.8483,1.7923,0;-1.2998,1.252,0;1.2917,4.2585,0;1.1806,10.9115,0;

Duplicates CHEMBL5199913_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.sdf

Formula	C₂₃H₂₇N₈O
MW	431.52
InChIKey	BFGGMZAXEALTIT-IHBIRJRQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	3.9636
PSA	95.43
MR	134.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.1914
PM7_Total_Energy_ev	-4965.03606
PM7_Electronic_Energy_ev	-46571.62434
PM7_Dipole_Debye	21.09606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	416.92
PM7_COSMO_Volue_cubic_ang	521.35
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	6.318
PM7_Global_Hardness_ev	3.159
PM7_Global_Softness_ev	0.31655587211142766
PM7_Chemical_Potential_ev	-6.916
PM7_Electronigativity_ev	6.916
PM7_Back_Donation_Energy_ev	-0.78975
PM7_Electrophilicity_ev	7.570600823045267
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-5-methoxy-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)OC
Canonical_SMILES	COc1cnc(nc1Nc1ccc2c(c1)[nH]nc2)Nc1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1/fC23H27N8O/h26-27,29-30H/q+1
InChI_3D	1S/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1
AuxInfo	1/1/N:22,23,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,11,15,16,17,24,25,30,31,26,27,29,28,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;;s9d17;d8;d16s17;s11s25;s12s18s19;s20s21s22;s14s16;s13s17;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s30;s31;s29;/rC:.868,-.4979,0;-.0089,7.0214,0;1.7261,7.0214,0;;-.0089,6.0162,0;1.7261,6.0162,0;.868,1.5137,0;2.6938,-.3126,0;-1.7422,4.0034,0;1.736,-.0013,0;1.736,1.0058,0;.8586,7.5189,0;.8586,5.5085,0;0,1.0058,0;-1.7392,2.9983,0;-.8704,2.5033,0;-.0074,4.0085,0;1.726,9.0165,0;-.0088,9.0165,0;1.7259,10.0216,0;-.0089,10.0216,0;-.269,11.8675,0;-3.4713,2.9909,0;-.8762,4.5135,0;3.2858,.5022,0;-.0044,3.0034,0;2.6938,1.3168,0;.8586,8.5189,0;.8585,10.5291,0;-.8675,1.5033,0;.8586,4.5085,0;-2.6031,2.4946,0;.8677,-.9979,0;-.4416,7.272,0;2.1587,7.2721,0;-.4327,-.2506,0;-.4426,5.7675,0;2.1599,5.7675,0;.868,2.0137,0;2.8483,-.7881,0;-2.1766,4.2509,0;1.8961,8.5464,0;2.2184,9.1029,0;-.5013,9.1029,0;-.179,8.5463,0;2.2182,9.9339,0;1.8987,10.4908,0;-.1817,10.4908,0;-.5011,9.9338,0;.1134,12.1896,0;-.6514,11.5454,0;-.5911,12.2499,0;-3.2231,3.425,0;-3.7194,2.5568,0;-3.9053,3.239,0;2.8483,1.7923,0;-1.2998,1.252,0;1.2917,4.2585,0;1.1806,10.9115,0;
Duplicates	CHEMBL5199913_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.sdf