CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16325 (13000)

Formula C₁₇H₂₄N₆O₄

MW 376.41

InChIKey GWVQGVCXFNYGFP-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.4

PSA 134.42

MR 96.143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.64237

PM7_Total_Energy_ev -4710.20827

PM7_Electronic_Energy_ev -38368.90172

PM7_Dipole_Debye 3.93711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 382.59

PM7_COSMO_Volue_cubic_ang 436.92

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.4331006849315067

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-[6-(cyclopentylamino)purin-9-yl]-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

SMILES c1nc2c(c(n1)NC3CCCC3)ncn2C4C(C(C(O4)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1

InChI 1/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/f/h18,22H

InChI_3D 1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1

AuxInfo 1/1/N:16,17,7,8,9,10,1,2,12,3,13,14,11,5,4,6,15,23,19,18,20,22,21,26,27,24,25/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9s10;s11;s13;s14;;s16;d1s4;s1d5;d2s3;s2s4s15;s5s12;s6s17;d6;s11s15;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s22;s23;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3898,-2.3745,0;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;3.7188,-3.1159,0;-1.5155,1.875,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;5.9806,-4.4885,0;5.674,-3.5367,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3674,-2.5849,0;4.0832,-1.4226,0;3.0528,-2.3694,0;4.1339,-4.3888,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;4.1232,-3.41,0;-1.718,1.4178,0;3.0655,-4.4581,0;2.1883,-4.2706,0;1.6458,-2.8816,0;6.4566,-4.3352,0;5.5047,-4.6418,0;6.1339,-4.9645,0;5.1981,-3.69,0;6.15,-3.3834,0;.433,1.25,0;5.7029,-2.2141,0;4.1865,-4.886,0;.241,-4.2073,0;

Duplicates DB16325

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.sdf

Formula	C₁₇H₂₄N₆O₄
MW	376.41
InChIKey	GWVQGVCXFNYGFP-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.4
PSA	134.42
MR	96.143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.64237
PM7_Total_Energy_ev	-4710.20827
PM7_Electronic_Energy_ev	-38368.90172
PM7_Dipole_Debye	3.93711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	382.59
PM7_COSMO_Volue_cubic_ang	436.92
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.4331006849315067
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-[6-(cyclopentylamino)purin-9-yl]-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
SMILES	c1nc2c(c(n1)NC3CCCC3)ncn2C4C(C(C(O4)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
InChI	1/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/f/h18,22H
InChI_3D	1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1
AuxInfo	1/1/N:16,17,7,8,9,10,1,2,12,3,13,14,11,5,4,6,15,23,19,18,20,22,21,26,27,24,25/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9s10;s11;s13;s14;;s16;d1s4;s1d5;d2s3;s2s4s15;s5s12;s6s17;d6;s11s15;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s22;s23;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3898,-2.3745,0;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;3.7188,-3.1159,0;-1.5155,1.875,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;5.9806,-4.4885,0;5.674,-3.5367,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3674,-2.5849,0;4.0832,-1.4226,0;3.0528,-2.3694,0;4.1339,-4.3888,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;4.1232,-3.41,0;-1.718,1.4178,0;3.0655,-4.4581,0;2.1883,-4.2706,0;1.6458,-2.8816,0;6.4566,-4.3352,0;5.5047,-4.6418,0;6.1339,-4.9645,0;5.1981,-3.69,0;6.15,-3.3834,0;.433,1.25,0;5.7029,-2.2141,0;4.1865,-4.886,0;.241,-4.2073,0;
Duplicates	DB16325
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16325.sdf