CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192386_p7 (2534759)

Formula C₂₄H₂₈N₇

MW 414.53

InChIKey JBWHPRHMRHCBMY-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 272.23145

PM7_Total_Energy_ev -4621.26116

PM7_Electronic_Energy_ev -41478.75402

PM7_Dipole_Debye 28.17565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -3.933

PM7_COSMO_Area_square_ang 443.18

PM7_COSMO_Volue_cubic_ang 511.58

PM7_Electron_Affinity_ev 3.933

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 5.565

PM7_Global_Hardness_ev 2.7825

PM7_Global_Softness_ev 0.35938903863432164

PM7_Chemical_Potential_ev -6.7155

PM7_Electronigativity_ev 6.7155

PM7_Back_Donation_Energy_ev -0.695625

PM7_Electrophilicity_ev 8.103852695417789

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

SMILES c1cc2c(cc[nH]2)c(c1)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1cccc2c1cc[nH]2)C

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

AuxInfo 1/1/N:23,24,1,2,5,6,7,3,4,8,10,21,22,19,20,9,12,15,14,11,13,16,17,18,27,25,31,30,26,29,28/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s8;d9;s2d11;s3d4;s6d7;d5s11;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:0,1.0058,0;.868,1.5138,0;-4.3475,-3.4954,0;-5.2099,-1.9899,0;;-3.4753,-2.9958,0;-4.3377,-1.4903,0;2.6938,-.3125,0;-.8673,-3.4994,0;3.2858,.5023,0;1.736,-.0012,0;.0034,-2.9973,0;1.736,1.0058,0;-5.2104,-2.99,0;-3.4659,-1.9907,0;.868,-.4978,0;.0012,-1.9973,0;-1.7339,-1.9966,0;-6.941,-2.9817,0;-6.0788,-4.487,0;-7.8132,-3.4812,0;-6.9509,-4.9866,0;.8699,-3.4966,0;-9.5442,-4.1731,0;-1.7402,-3.0015,0;-.8632,-1.4945,0;2.6938,1.3169,0;-6.0781,-3.487,0;-7.8224,-4.4862,0;.8675,-1.4978,0;-2.5982,-1.4937,0;-.4337,1.2545,0;.868,2.0138,0;-4.35,-3.9954,0;-5.6424,-1.7391,0;-.4327,-.2506,0;-3.0439,-3.2485,0;-4.3374,-.9903,0;2.8483,-.788,0;-.8661,-3.9994,0;3.7858,.5023,0;-6.6176,-2.6003,0;-7.2608,-2.5972,0;-5.9089,-4.9573,0;-5.5862,-4.4009,0;-7.9817,-3.0105,0;-8.3062,-3.5645,0;-7.2721,-5.3697,0;-6.6301,-5.3701,0;1.1195,-3.0634,0;.6203,-3.9298,0;1.3031,-3.7462,0;-9.4547,-3.6811,0;-9.6336,-4.665,0;-10.0361,-4.0836,0;2.8483,1.7924,0;1.3004,-1.748,0;-2.5965,-.9937,0;-7.9941,-4.9557,0;

Duplicates CHEMBL5192386_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.sdf

Formula	C₂₄H₂₈N₇
MW	414.53
InChIKey	JBWHPRHMRHCBMY-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	272.23145
PM7_Total_Energy_ev	-4621.26116
PM7_Electronic_Energy_ev	-41478.75402
PM7_Dipole_Debye	28.17565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-3.933
PM7_COSMO_Area_square_ang	443.18
PM7_COSMO_Volue_cubic_ang	511.58
PM7_Electron_Affinity_ev	3.933
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	5.565
PM7_Global_Hardness_ev	2.7825
PM7_Global_Softness_ev	0.35938903863432164
PM7_Chemical_Potential_ev	-6.7155
PM7_Electronigativity_ev	6.7155
PM7_Back_Donation_Energy_ev	-0.695625
PM7_Electrophilicity_ev	8.103852695417789
OPENEYE_Name	~{N}4-(1~{H}-indol-4-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(cc[nH]2)c(c1)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1cccc2c1cc[nH]2)C
InChI	1/C24H27N7/c1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31/h3-11,16,25H,12-15H2,1-2H3,(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)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31/h3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:23,24,1,2,5,6,7,3,4,8,10,21,22,19,20,9,12,15,14,11,13,16,17,18,27,25,31,30,26,29,28/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s8;d9;s2d11;s3d4;s6d7;d5s11;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:0,1.0058,0;.868,1.5138,0;-4.3475,-3.4954,0;-5.2099,-1.9899,0;;-3.4753,-2.9958,0;-4.3377,-1.4903,0;2.6938,-.3125,0;-.8673,-3.4994,0;3.2858,.5023,0;1.736,-.0012,0;.0034,-2.9973,0;1.736,1.0058,0;-5.2104,-2.99,0;-3.4659,-1.9907,0;.868,-.4978,0;.0012,-1.9973,0;-1.7339,-1.9966,0;-6.941,-2.9817,0;-6.0788,-4.487,0;-7.8132,-3.4812,0;-6.9509,-4.9866,0;.8699,-3.4966,0;-9.5442,-4.1731,0;-1.7402,-3.0015,0;-.8632,-1.4945,0;2.6938,1.3169,0;-6.0781,-3.487,0;-7.8224,-4.4862,0;.8675,-1.4978,0;-2.5982,-1.4937,0;-.4337,1.2545,0;.868,2.0138,0;-4.35,-3.9954,0;-5.6424,-1.7391,0;-.4327,-.2506,0;-3.0439,-3.2485,0;-4.3374,-.9903,0;2.8483,-.788,0;-.8661,-3.9994,0;3.7858,.5023,0;-6.6176,-2.6003,0;-7.2608,-2.5972,0;-5.9089,-4.9573,0;-5.5862,-4.4009,0;-7.9817,-3.0105,0;-8.3062,-3.5645,0;-7.2721,-5.3697,0;-6.6301,-5.3701,0;1.1195,-3.0634,0;.6203,-3.9298,0;1.3031,-3.7462,0;-9.4547,-3.6811,0;-9.6336,-4.665,0;-10.0361,-4.0836,0;2.8483,1.7924,0;1.3004,-1.748,0;-2.5965,-.9937,0;-7.9941,-4.9557,0;
Duplicates	CHEMBL5192386_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p7.sdf