CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102871_p7 (2982)

Formula C₂₀H₂₇ClN₇

MW 400.93

InChIKey AUZUZIZPNYPPHU-IIZMBXBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.9152

PSA 95.3

MR 115.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.26079

PM7_Total_Energy_ev -4384.82666

PM7_Electronic_Energy_ev -39053.0882

PM7_Dipole_Debye 21.07901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.509

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 401.06

PM7_COSMO_Volue_cubic_ang 484.49

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 10.509

PM7_Energy_Gap_ev 6.984

PM7_Global_Hardness_ev 3.492

PM7_Global_Softness_ev 0.286368843069874

PM7_Chemical_Potential_ev -7.017

PM7_Electronigativity_ev 7.017

PM7_Back_Donation_Energy_ev -0.873

PM7_Electrophilicity_ev 7.050155927835052

OPENEYE_Name [4-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]cyclohexyl]ammonium

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C(C)C

Canonical_SMILES Clc1cccc(c1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1ncn2C(C)C

InChI 1/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/p+1/fC20H27ClN7/h22,24-25H/q+1

InChI_3D 1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/p+1/t14-,15-

AuxInfo 1/1/N:18,19,1,3,2,12,13,14,15,4,5,20,8,16,17,7,6,10,9,11,28,25,21,26,27,23,22,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;s14s15;;;s18s19;d5s6;s9d11;d10s11;s5s9s20;s16;s7s10;s11s17;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s25;s25;s26;s27;s25;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;-5.2277,-2.2478,0;-3.249,-1.892,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;

Duplicates CHEMBL102871_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.sdf

Formula	C₂₀H₂₇ClN₇
MW	400.93
InChIKey	AUZUZIZPNYPPHU-IIZMBXBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.9152
PSA	95.3
MR	115.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.26079
PM7_Total_Energy_ev	-4384.82666
PM7_Electronic_Energy_ev	-39053.0882
PM7_Dipole_Debye	21.07901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.509
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	401.06
PM7_COSMO_Volue_cubic_ang	484.49
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	10.509
PM7_Energy_Gap_ev	6.984
PM7_Global_Hardness_ev	3.492
PM7_Global_Softness_ev	0.286368843069874
PM7_Chemical_Potential_ev	-7.017
PM7_Electronigativity_ev	7.017
PM7_Back_Donation_Energy_ev	-0.873
PM7_Electrophilicity_ev	7.050155927835052
OPENEYE_Name	[4-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C(C)C
Canonical_SMILES	Clc1cccc(c1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1ncn2C(C)C
InChI	1/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/p+1/fC20H27ClN7/h22,24-25H/q+1
InChI_3D	1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-16-5-3-4-13(21)10-16)26-20(27-19(17)28)25-15-8-6-14(22)7-9-15/h3-5,10-12,14-15H,6-9,22H2,1-2H3,(H2,24,25,26,27)/p+1/t14-,15-
AuxInfo	1/1/N:18,19,1,3,2,12,13,14,15,4,5,20,8,16,17,7,6,10,9,11,28,25,21,26,27,23,22,24/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;s14s15;;;s18s19;d5s6;s9d11;d10s11;s5s9s20;s16;s7s10;s11s17;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s25;s25;s26;s27;s25;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;-5.2277,-2.2478,0;-3.249,-1.892,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.521,-3.9662,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;
Duplicates	CHEMBL102871_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102871_p7.sdf