CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12295 (10047)

Formula C₂₃H₂₉N₇O₆

MW 499.53

InChIKey SQJXTUJMBYVDBB-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP 0.47

logP 0.4363

PSA 177.95

MR 129.583

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.44766

PM7_Total_Energy_ev -6289.33943

PM7_Electronic_Energy_ev -59708.9983

PM7_Dipole_Debye 2.16293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 458.57

PM7_COSMO_Volue_cubic_ang 580.9

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.8927710843373493

OPENEYE_Name methyl 4-[3-[6-amino-9-[(2~{R},3~{R},4~{S},5~{S})-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

SMILES C(#CCC1CCN(CC1)C(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)C(=O)NC5CC5)O)O

Canonical_SMILES COC(=O)N1CCC(CC1)CC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NC1CC1

InChI 1/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/f/h26H,24H2

InChI_3D 1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1

AuxInfo 1/1/N:22,2,23,1,10,11,12,13,14,15,3,17,18,4,5,19,20,16,7,6,8,21,9,29,24,30,26,25,28,27,34,35,31,32,36,33/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;;d5;s5;;;;s10;;;s12;s13;s8;s12s13;s10s11;s16;s19;s20;;s2s17;d3s5;d4s6;s4d7;s3s6s21;s9s14s15;s7;s8s18;d8;d9;s16s21;s19;s20;s9s22;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s29;s29;s30;s34;s35;/rC:-1.7333,-2.0149,0;-2.5986,-2.5161,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;-6.0067,-6.7238,0;-1.7669,-6.668,0;-1.3923,-7.5952,0;-5.9636,-4.0657,0;-4.3329,-4.6584,0;-6.3069,-5.0104,0;-4.6763,-5.6031,0;1.0521,-3.9822,0;-4.9783,-3.8945,0;-.7746,-6.8063,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-7.6345,-6.1321,0;-3.464,-3.0173,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.6651,-5.7839,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;-5.3636,-7.4895,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.9914,-6.8978,0;2.9178,-1.0115,0;-2.256,-6.7721,0;-1.7848,-6.1683,0;-1.058,-7.9669,0;-1.8164,-7.86,0;-5.9628,-3.5657,0;-6.4559,-3.9786,0;-3.8996,-4.9078,0;-4.0124,-4.2746,0;-6.7396,-4.7598,0;-6.6297,-5.3923,0;-4.6741,-6.1031,0;-4.1837,-5.6888,0;.5628,-3.8795,0;-5.149,-3.4245,0;-.3332,-7.0412,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-8.0174,-6.4536,0;-7.2516,-5.8105,0;-7.9561,-5.7492,0;-3.7146,-2.5847,0;-3.2134,-3.45,0;-.433,1.25,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB12295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.sdf

Formula	C₂₃H₂₉N₇O₆
MW	499.53
InChIKey	SQJXTUJMBYVDBB-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	0.47
logP	0.4363
PSA	177.95
MR	129.583
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.44766
PM7_Total_Energy_ev	-6289.33943
PM7_Electronic_Energy_ev	-59708.9983
PM7_Dipole_Debye	2.16293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	458.57
PM7_COSMO_Volue_cubic_ang	580.9
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.8927710843373493
OPENEYE_Name	methyl 4-[3-[6-amino-9-[(2~{R},3~{R},4~{S},5~{S})-5-(cyclopropylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILES	C(#CCC1CCN(CC1)C(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)C(=O)NC5CC5)O)O
Canonical_SMILES	COC(=O)N1CCC(CC1)CC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NC1CC1
InChI	1/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/f/h26H,24H2
InChI_3D	1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
AuxInfo	1/1/N:22,2,23,1,10,11,12,13,14,15,3,17,18,4,5,19,20,16,7,6,8,21,9,29,24,30,26,25,28,27,34,35,31,32,36,33/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;;d5;s5;;;;s10;;;s12;s13;s8;s12s13;s10s11;s16;s19;s20;;s2s17;d3s5;d4s6;s4d7;s3s6s21;s9s14s15;s7;s8s18;d8;d9;s16s21;s19;s20;s9s22;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s29;s29;s30;s34;s35;/rC:-1.7333,-2.0149,0;-2.5986,-2.5161,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;-6.0067,-6.7238,0;-1.7669,-6.668,0;-1.3923,-7.5952,0;-5.9636,-4.0657,0;-4.3329,-4.6584,0;-6.3069,-5.0104,0;-4.6763,-5.6031,0;1.0521,-3.9822,0;-4.9783,-3.8945,0;-.7746,-6.8063,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-7.6345,-6.1321,0;-3.464,-3.0173,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.6651,-5.7839,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;-5.3636,-7.4895,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.9914,-6.8978,0;2.9178,-1.0115,0;-2.256,-6.7721,0;-1.7848,-6.1683,0;-1.058,-7.9669,0;-1.8164,-7.86,0;-5.9628,-3.5657,0;-6.4559,-3.9786,0;-3.8996,-4.9078,0;-4.0124,-4.2746,0;-6.7396,-4.7598,0;-6.6297,-5.3923,0;-4.6741,-6.1031,0;-4.1837,-5.6888,0;.5628,-3.8795,0;-5.149,-3.4245,0;-.3332,-7.0412,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-8.0174,-6.4536,0;-7.2516,-5.8105,0;-7.9561,-5.7492,0;-3.7146,-2.5847,0;-3.2134,-3.45,0;-.433,1.25,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB12295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12295.sdf