CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08463 (8071)

Formula C₂₄H₂₉N₇O

MW 431.54

InChIKey HOCBJBNQIQQQGT-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.4101

PSA 100.78

MR 128.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.12475

PM7_Total_Energy_ev -4937.26456

PM7_Electronic_Energy_ev -44986.6285

PM7_Dipole_Debye 1.60293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 462.63

PM7_COSMO_Volue_cubic_ang 541.28

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 2.5773715509350072

OPENEYE_Name (2~{R})-2-[[9-isopropyl-6-[[4-(2-pyridyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol

SMILES c1ccnc(c1)c2ccc(cc2)CNc3c4c(nc(n3)NC(CC)CO)n(cn4)C(C)C

Canonical_SMILES CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO

InChI 1/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/f/h26,28H

InChI_3D 1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,21,1,2,7,5,6,3,4,8,20,22,9,23,11,10,24,13,12,15,14,16,25,30,26,31,28,27,29,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7s10;d12;s12;;;;;s11;s17;;s18s19;s21s22;d8s13;d9s12;s14d16;d15s16;s9s14s23;s15s20;s16s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;s31;s32;/rC:6.0743,3.5,0;6.0801,4.5,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;5.2082,3,0;5.2111,5.0052,0;2.4178,-1.0115,0;3.4731,3.0052,0;1.7321,2,0;.868,-.5079,0;4.3391,3.5052,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;4.3362,4.5103,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;6.5065,3.2487,0;6.5142,4.7481,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;5.2074,2.5,0;5.214,5.5052,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;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;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;

Duplicates DB08463

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.sdf

Formula	C₂₄H₂₉N₇O
MW	431.54
InChIKey	HOCBJBNQIQQQGT-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.4101
PSA	100.78
MR	128.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.12475
PM7_Total_Energy_ev	-4937.26456
PM7_Electronic_Energy_ev	-44986.6285
PM7_Dipole_Debye	1.60293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	462.63
PM7_COSMO_Volue_cubic_ang	541.28
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	2.5773715509350072
OPENEYE_Name	(2~{R})-2-[[9-isopropyl-6-[[4-(2-pyridyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
SMILES	c1ccnc(c1)c2ccc(cc2)CNc3c4c(nc(n3)NC(CC)CO)n(cn4)C(C)C
Canonical_SMILES	CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO
InChI	1/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/f/h26,28H
InChI_3D	1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,21,1,2,7,5,6,3,4,8,20,22,9,23,11,10,24,13,12,15,14,16,25,30,26,31,28,27,29,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d7s10;d12;s12;;;;;s11;s17;;s18s19;s21s22;d8s13;d9s12;s14d16;d15s16;s9s14s23;s15s20;s16s24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;s31;s32;/rC:6.0743,3.5,0;6.0801,4.5,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;5.2082,3,0;5.2111,5.0052,0;2.4178,-1.0115,0;3.4731,3.0052,0;1.7321,2,0;.868,-.5079,0;4.3391,3.5052,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;4.3362,4.5103,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;6.5065,3.2487,0;6.5142,4.7481,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;5.2074,2.5,0;5.214,5.5052,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;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;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;
Duplicates	DB08463
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08463.sdf