CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187598 (2529517)

Formula C₂₅H₂₈ClN₇O

MW 478

InChIKey RMGHARYDGQOTHE-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 6.0002

PSA 110.75

MR 138.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.22869

PM7_Total_Energy_ev -5313.95807

PM7_Electronic_Energy_ev -46173.98286

PM7_Dipole_Debye 4.5459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 510.83

PM7_COSMO_Volue_cubic_ang 567.83

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.689928114163777

OPENEYE_Name ~{N}-(2-amino-4-methyl-phenyl)-4-[[2-chloro-6-(pentylamino)purin-9-yl]methyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)C)Cn3cnc4c3nc(nc4NCCCCC)Cl

Canonical_SMILES CCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C

InChI 1/C25H28ClN7O/c1-3-4-5-12-28-22-21-23(32-25(26)31-22)33(15-29-21)14-17-7-9-18(10-8-17)24(34)30-20-11-6-16(2)13-19(20)27/h6-11,13,15H,3-5,12,14,27H2,1-2H3,(H,30,34)(H,28,31,32)/f/h28,30H

InChI_3D 1S/C25H28ClN7O/c1-3-4-5-12-28-22-21-23(32-25(26)31-22)33(15-29-21)14-17-7-9-18(10-8-17)24(34)30-20-11-6-16(2)13-19(20)27/h6-11,13,15H,3-5,12,14,27H2,1-2H3,(H,30,34)(H,28,31,32)

AuxInfo 1/1/N:20,19,22,23,24,5,3,4,1,2,6,25,7,21,8,11,10,9,14,13,12,16,15,18,17,34,30,32,26,31,28,27,29,33/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;;s6;s7d13;d12;s12;;s9;s11;;s10;s20;s22;s23;s24;d8s12;s15d17;d16s17;s8s15s21;s14;s13s18;s16s25;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s30;s31;s32;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;4.3065,-9.443,0;3.9975,-8.4919,0;2.6579,-9.9839,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;3.6417,-10.19,0;.868,-.5079,0;3.0137,-8.2857,0;2.3389,-9.0307,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;3.9549,-11.1397,0;-4.3301,3.5,0;2.1348,-2.7774,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3601,-8.8256,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.7959,-9.5455,0;4.3315,-8.1198,0;2.3255,-10.3574,0;2.9178,-1.0115,0;3.48,-11.2963,0;4.4297,-10.9831,0;4.1114,-11.6146,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2042,-8.3505,0;1.0266,-9.1982,0;2.2156,-7.2307,0;.433,1.25,0;

Duplicates CHEMBL5187598

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.sdf

Formula	C₂₅H₂₈ClN₇O
MW	478
InChIKey	RMGHARYDGQOTHE-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	6.0002
PSA	110.75
MR	138.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.22869
PM7_Total_Energy_ev	-5313.95807
PM7_Electronic_Energy_ev	-46173.98286
PM7_Dipole_Debye	4.5459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	510.83
PM7_COSMO_Volue_cubic_ang	567.83
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.689928114163777
OPENEYE_Name	~{N}-(2-amino-4-methyl-phenyl)-4-[[2-chloro-6-(pentylamino)purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)C)Cn3cnc4c3nc(nc4NCCCCC)Cl
Canonical_SMILES	CCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C
InChI	1/C25H28ClN7O/c1-3-4-5-12-28-22-21-23(32-25(26)31-22)33(15-29-21)14-17-7-9-18(10-8-17)24(34)30-20-11-6-16(2)13-19(20)27/h6-11,13,15H,3-5,12,14,27H2,1-2H3,(H,30,34)(H,28,31,32)/f/h28,30H
InChI_3D	1S/C25H28ClN7O/c1-3-4-5-12-28-22-21-23(32-25(26)31-22)33(15-29-21)14-17-7-9-18(10-8-17)24(34)30-20-11-6-16(2)13-19(20)27/h6-11,13,15H,3-5,12,14,27H2,1-2H3,(H,30,34)(H,28,31,32)
AuxInfo	1/1/N:20,19,22,23,24,5,3,4,1,2,6,25,7,21,8,11,10,9,14,13,12,16,15,18,17,34,30,32,26,31,28,27,29,33/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5d7;;s6;s7d13;d12;s12;;s9;s11;;s10;s20;s22;s23;s24;d8s12;s15d17;d16s17;s8s15s21;s14;s13s18;s16s25;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s30;s31;s32;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;4.3065,-9.443,0;3.9975,-8.4919,0;2.6579,-9.9839,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;3.6417,-10.19,0;.868,-.5079,0;3.0137,-8.2857,0;2.3389,-9.0307,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;3.9549,-11.1397,0;-4.3301,3.5,0;2.1348,-2.7774,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3601,-8.8256,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.7959,-9.5455,0;4.3315,-8.1198,0;2.3255,-10.3574,0;2.9178,-1.0115,0;3.48,-11.2963,0;4.4297,-10.9831,0;4.1114,-11.6146,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2042,-8.3505,0;1.0266,-9.1982,0;2.2156,-7.2307,0;.433,1.25,0;
Duplicates	CHEMBL5187598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187598.sdf