CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192386_p0 (2534758)

Formula C₂₄H₂₇N₇

MW 413.52

InChIKey JBWHPRHMRHCBMY-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 129.85266

PM7_Total_Energy_ev -4614.11044

PM7_Electronic_Energy_ev -41096.73894

PM7_Dipole_Debye 3.01109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.573

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 440.01

PM7_COSMO_Volue_cubic_ang 507.24

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 7.573

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -3.974

PM7_Electronigativity_ev 3.974

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 2.1940366768546817

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

SMILES c1cc2c(cc[nH]2)c(c1)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(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)/f/h27-28H

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)

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:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;.868,1.5138,0;6.0804,-3.5009,0;6.9443,-1.9963,0;;5.2087,-3.0003,0;6.0726,-1.4957,0;2.6938,-.3125,0;2.6001,-3.5012,0;3.2858,.5023,0;1.736,-.0012,0;1.73,-2.9982,0;1.736,1.0058,0;6.9438,-2.9963,0;5.2004,-1.9952,0;.868,-.4978,0;1.7332,-1.9983,0;3.4683,-1.9993,0;8.6744,-2.9898,0;7.8106,-4.4942,0;9.5461,-3.4903,0;8.6822,-4.9947,0;.863,-3.4966,0;10.4215,-4.9932,0;3.4736,-3.0043,0;2.5981,-1.4963,0;2.6938,1.3169,0;7.811,-3.4942,0;9.5543,-4.4952,0;.8675,-1.4978,0;4.3332,-1.4973,0;-.4337,1.2545,0;.868,2.0138,0;6.0823,-4.0009,0;7.3771,-1.7459,0;-.4327,-.2506,0;4.777,-3.2526,0;6.0729,-.9957,0;2.8483,-.788,0;2.5984,-4.0012,0;3.7858,.5023,0;8.3514,-2.6081,0;8.9946,-2.6057,0;7.6403,-4.9643,0;7.3182,-4.4077,0;9.7151,-3.0197,0;10.039,-3.574,0;9.0031,-5.3782,0;8.361,-5.3779,0;.6138,-3.0631,0;1.1122,-3.9301,0;.4295,-3.7458,0;10.6704,-4.5595,0;10.1725,-5.4268,0;10.8551,-5.2421,0;2.8483,1.7924,0;.4343,-1.7476,0;4.332,-.9973,0;

Duplicates CHEMBL5192386_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.sdf

Formula	C₂₄H₂₇N₇
MW	413.52
InChIKey	JBWHPRHMRHCBMY-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	129.85266
PM7_Total_Energy_ev	-4614.11044
PM7_Electronic_Energy_ev	-41096.73894
PM7_Dipole_Debye	3.01109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.573
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	440.01
PM7_COSMO_Volue_cubic_ang	507.24
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	7.573
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-3.974
PM7_Electronigativity_ev	3.974
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	2.1940366768546817
OPENEYE_Name	~{N}4-(1~{H}-indol-4-yl)-5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(cc[nH]2)c(c1)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(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)/f/h27-28H
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)
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:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;.868,1.5138,0;6.0804,-3.5009,0;6.9443,-1.9963,0;;5.2087,-3.0003,0;6.0726,-1.4957,0;2.6938,-.3125,0;2.6001,-3.5012,0;3.2858,.5023,0;1.736,-.0012,0;1.73,-2.9982,0;1.736,1.0058,0;6.9438,-2.9963,0;5.2004,-1.9952,0;.868,-.4978,0;1.7332,-1.9983,0;3.4683,-1.9993,0;8.6744,-2.9898,0;7.8106,-4.4942,0;9.5461,-3.4903,0;8.6822,-4.9947,0;.863,-3.4966,0;10.4215,-4.9932,0;3.4736,-3.0043,0;2.5981,-1.4963,0;2.6938,1.3169,0;7.811,-3.4942,0;9.5543,-4.4952,0;.8675,-1.4978,0;4.3332,-1.4973,0;-.4337,1.2545,0;.868,2.0138,0;6.0823,-4.0009,0;7.3771,-1.7459,0;-.4327,-.2506,0;4.777,-3.2526,0;6.0729,-.9957,0;2.8483,-.788,0;2.5984,-4.0012,0;3.7858,.5023,0;8.3514,-2.6081,0;8.9946,-2.6057,0;7.6403,-4.9643,0;7.3182,-4.4077,0;9.7151,-3.0197,0;10.039,-3.574,0;9.0031,-5.3782,0;8.361,-5.3779,0;.6138,-3.0631,0;1.1122,-3.9301,0;.4295,-3.7458,0;10.6704,-4.5595,0;10.1725,-5.4268,0;10.8551,-5.2421,0;2.8483,1.7924,0;.4343,-1.7476,0;4.332,-.9973,0;
Duplicates	CHEMBL5192386_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192386_p0.sdf