CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15425 (12456)

Formula C₂₁H₃₁N₇O

MW 397.52

InChIKey DLPIYBKBHMZCJI-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 3.15

logP 3.7484

PSA 100.78

MR 117.414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.11524

PM7_Total_Energy_ev -4596.91872

PM7_Electronic_Energy_ev -41254.09937

PM7_Dipole_Debye 3.7062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 437.62

PM7_COSMO_Volue_cubic_ang 509.94

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.2017997762863533

OPENEYE_Name (2~{R},3~{S})-3-[[6-[(4,6-dimethyl-3-pyridyl)methylamino]-9-isopropyl-purin-2-yl]amino]pentan-2-ol

SMILES c1c(c(cnc1C)CNc2c3c(nc(n2)NC(CC)C(C)O)n(cn3)C(C)C)C

Canonical_SMILES CC[C@@H]([C@H](O)C)Nc1nc(NCc2cnc(cc2C)C)c2c(n1)n(cn2)C(C)C

InChI 1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/f/h23,25H

InChI_3D 1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1

AuxInfo 1/1/N:13,14,15,11,12,16,18,1,2,17,3,19,4,7,21,5,20,6,9,8,10,22,27,23,28,25,24,26,29/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;;s1;d6;s6;;s4;s7;;;;;s5;s13;s14s15;s18;s16s20;s2d7;d3s6;s8d10;d9s10;s3s8s19;s9s17;s10s20;s21;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s27;s28;s29;/rC:4.1166,2.3725,0;2.383,3.3802,0;2.4178,-1.0115,0;3.2483,1.8762,0;2.3816,2.375,0;.868,-.5079,0;4.118,3.3777,0;.868,-1.515,0;;-.868,-1.5137,0;3.2469,.8762,0;4.9862,3.8739,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-2.2515,-.1586,0;.866,1.5,0;-3.7478,-2.7588,0;2.3665,-3.4907,0;-3.249,-1.892,0;-2.7503,-1.0253,0;3.2513,3.8866,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-3.617,-.5265,0;4.5489,2.1212,0;1.9496,3.6295,0;2.9178,-1.0115,0;2.7469,.877,0;3.7469,.8755,0;3.2462,.3762,0;5.2343,3.4398,0;4.7382,4.308,0;5.4204,4.122,0;-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;-1.8181,-.408,0;-2.0021,.2748,0;-2.6848,.0908,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-2.3169,-1.2747,0;-.433,1.25,0;-2.3816,-2.8908,0;-3.6177,-.0265,0;

Duplicates DB15425

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.sdf

Formula	C₂₁H₃₁N₇O
MW	397.52
InChIKey	DLPIYBKBHMZCJI-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	3.15
logP	3.7484
PSA	100.78
MR	117.414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.11524
PM7_Total_Energy_ev	-4596.91872
PM7_Electronic_Energy_ev	-41254.09937
PM7_Dipole_Debye	3.7062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	437.62
PM7_COSMO_Volue_cubic_ang	509.94
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.2017997762863533
OPENEYE_Name	(2~{R},3~{S})-3-[[6-[(4,6-dimethyl-3-pyridyl)methylamino]-9-isopropyl-purin-2-yl]amino]pentan-2-ol
SMILES	c1c(c(cnc1C)CNc2c3c(nc(n2)NC(CC)C(C)O)n(cn3)C(C)C)C
Canonical_SMILES	CC[C@@H]([C@H](O)C)Nc1nc(NCc2cnc(cc2C)C)c2c(n1)n(cn2)C(C)C
InChI	1/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/f/h23,25H
InChI_3D	1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
AuxInfo	1/1/N:13,14,15,11,12,16,18,1,2,17,3,19,4,7,21,5,20,6,9,8,10,22,27,23,28,25,24,26,29/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;;s1;d6;s6;;s4;s7;;;;;s5;s13;s14s15;s18;s16s20;s2d7;d3s6;s8d10;d9s10;s3s8s19;s9s17;s10s20;s21;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s27;s28;s29;/rC:4.1166,2.3725,0;2.383,3.3802,0;2.4178,-1.0115,0;3.2483,1.8762,0;2.3816,2.375,0;.868,-.5079,0;4.118,3.3777,0;.868,-1.515,0;;-.868,-1.5137,0;3.2469,.8762,0;4.9862,3.8739,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-2.2515,-.1586,0;.866,1.5,0;-3.7478,-2.7588,0;2.3665,-3.4907,0;-3.249,-1.892,0;-2.7503,-1.0253,0;3.2513,3.8866,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-3.617,-.5265,0;4.5489,2.1212,0;1.9496,3.6295,0;2.9178,-1.0115,0;2.7469,.877,0;3.7469,.8755,0;3.2462,.3762,0;5.2343,3.4398,0;4.7382,4.308,0;5.4204,4.122,0;-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;-1.8181,-.408,0;-2.0021,.2748,0;-2.6848,.0908,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-2.3169,-1.2747,0;-.433,1.25,0;-2.3816,-2.8908,0;-3.6177,-.0265,0;
Duplicates	DB15425
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15425.sdf