CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04751 (5082)

Formula C₁₉H₂₅ClN₆O

MW 388.9

InChIKey PMXCMJLOPOFPBT-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.379

PSA 87.89

MR 110.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.97173

PM7_Total_Energy_ev -4350.2477

PM7_Electronic_Energy_ev -37214.99365

PM7_Dipole_Debye 3.39116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 396.95

PM7_COSMO_Volue_cubic_ang 470.46

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.568875256673511

OPENEYE_Name (2~{R})-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC(CO)C(C)C)n(cn3)C(C)C

Canonical_SMILES OC[C@@H](C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C

InChI 1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/f/h22-23H

InChI_3D 1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,3,2,4,16,5,17,18,8,7,19,6,10,9,11,27,20,24,25,22,21,23,26/E:(1,2)(3,4)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;;;;s12s13;s14s15;s16s17;d5s6;s9d11;d10s11;s5s9s18;s7s10;s11s19;s16;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s24;s25;s26;/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;-3.3795,-4.3922,0;-4.3809,-3.3936,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-1.3809,-3.3894,0;-3.3809,-3.3922,0;2.3665,-3.4907,0;-2.3809,-3.3908,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-1.3795,-4.3894,0;-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;-2.8795,-4.3915,0;-3.8795,-4.3929,0;-3.3788,-4.8922,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;-4.8809,-3.3943,0;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;-.8809,-3.3887,0;-1.3816,-2.8894,0;-3.3816,-2.8922,0;2.521,-3.9662,0;-2.3802,-3.8908,0;.433,1.25,0;-2.8157,-2.1414,0;-.9462,-4.6388,0;

Duplicates DB04751

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.sdf

Formula	C₁₉H₂₅ClN₆O
MW	388.9
InChIKey	PMXCMJLOPOFPBT-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.379
PSA	87.89
MR	110.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.97173
PM7_Total_Energy_ev	-4350.2477
PM7_Electronic_Energy_ev	-37214.99365
PM7_Dipole_Debye	3.39116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	396.95
PM7_COSMO_Volue_cubic_ang	470.46
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.568875256673511
OPENEYE_Name	(2~{R})-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC(CO)C(C)C)n(cn3)C(C)C
Canonical_SMILES	OC[C@@H](C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI	1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/f/h22-23H
InChI_3D	1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,3,2,4,16,5,17,18,8,7,19,6,10,9,11,27,20,24,25,22,21,23,26/E:(1,2)(3,4)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;;;;s12s13;s14s15;s16s17;d5s6;s9d11;d10s11;s5s9s18;s7s10;s11s19;s16;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s24;s25;s26;/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;-3.3795,-4.3922,0;-4.3809,-3.3936,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-1.3809,-3.3894,0;-3.3809,-3.3922,0;2.3665,-3.4907,0;-2.3809,-3.3908,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-1.3795,-4.3894,0;-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;-2.8795,-4.3915,0;-3.8795,-4.3929,0;-3.3788,-4.8922,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;-4.8809,-3.3943,0;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;-.8809,-3.3887,0;-1.3816,-2.8894,0;-3.3816,-2.8922,0;2.521,-3.9662,0;-2.3802,-3.8908,0;.433,1.25,0;-2.8157,-2.1414,0;-.9462,-4.6388,0;
Duplicates	DB04751
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04751.sdf