CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03318_p0 (3600)

Formula C₁₁H₁₆N₅O₇P

MW 361.25

InChIKey BKBYKEWNXKDACS-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.56

logP -1.9225

PSA 185.75

MR 77.1624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.10686

PM7_Total_Energy_ev -4741.54175

PM7_Electronic_Energy_ev -35280.35159

PM7_Dipole_Debye 7.11262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 309.82

PM7_COSMO_Volue_cubic_ang 368.46

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.9057387081107335

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-imino-1-methyl-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)ncn(c2=N)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)C)COP(=O)(O)O

InChI 1/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9-/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,4,1,8,2,6,7,5,3,9,14,12,13,16,15,19,20,17,21,22,23,18,24/E:(19,20,21)/F:10,11,4,1,8,2,6,7,5,3,9,14,12,13,16,15,19,20,21,22,17,23,18,24/E:(19,20)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;w5;s1s3s9;s4s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;-1.7355,-.0104,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;1.8258,-1.8263,0;-.868,-.5079,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB03318_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.sdf

Formula	C₁₁H₁₆N₅O₇P
MW	361.25
InChIKey	BKBYKEWNXKDACS-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.56
logP	-1.9225
PSA	185.75
MR	77.1624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.10686
PM7_Total_Energy_ev	-4741.54175
PM7_Electronic_Energy_ev	-35280.35159
PM7_Dipole_Debye	7.11262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	309.82
PM7_COSMO_Volue_cubic_ang	368.46
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.9057387081107335
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-imino-1-methyl-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)ncn(c2=N)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)C)COP(=O)(O)O
InChI	1/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9-/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,4,1,8,2,6,7,5,3,9,14,12,13,16,15,19,20,17,21,22,23,18,24/E:(19,20,21)/F:10,11,4,1,8,2,6,7,5,3,9,14,12,13,16,15,19,20,21,22,17,23,18,24/E:(19,20)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;w5;s1s3s9;s4s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;-1.7355,-.0104,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;0,1,0;1.8258,-1.8263,0;-.868,-.5079,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB03318_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p0.sdf