CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03318_p7 (3601)

Formula C₁₁H₁₅N₅O₇P

MW 360.24

InChIKey BKBYKEWNXKDACS-NLEIIJCRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.89

logP -1.7083

PSA 187.92

MR 78.1251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.99577

PM7_Total_Energy_ev -4727.93397

PM7_Electronic_Energy_ev -37109.5659

PM7_Dipole_Debye 11.37087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.171

PM7_LUMO_Energy_ev 1.805

PM7_COSMO_Area_square_ang 271.1

PM7_COSMO_Volue_cubic_ang 349.01

PM7_Electron_Affinity_ev -1.805

PM7_Ionization_Energy_ev 4.171

PM7_Energy_Gap_ev 5.976

PM7_Global_Hardness_ev 2.988

PM7_Global_Softness_ev 0.33467202141900937

PM7_Chemical_Potential_ev -1.183

PM7_Electronigativity_ev 1.183

PM7_Back_Donation_Energy_ev -0.747

PM7_Electrophilicity_ev 0.234184906291834

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

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)ncn(c2=[NH2+])C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=[NH2])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)/p-1/fC11H15N5O7P/h12H/q-1

InChI_3D 1S/C11H17N5O7P/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/h3-5,7-8,11,17-18H,2,12H2,1H3,(H2,19,20,21)/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:m/E:m/rA:39cCCCCCCCCCCCNNN+NNOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;d5;s1s3s9;s4s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s19;s20;s14;/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;.433,1.25,0;

Duplicates DB03318_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.sdf

Formula	C₁₁H₁₅N₅O₇P
MW	360.24
InChIKey	BKBYKEWNXKDACS-NLEIIJCRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.89
logP	-1.7083
PSA	187.92
MR	78.1251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.99577
PM7_Total_Energy_ev	-4727.93397
PM7_Electronic_Energy_ev	-37109.5659
PM7_Dipole_Debye	11.37087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.171
PM7_LUMO_Energy_ev	1.805
PM7_COSMO_Area_square_ang	271.1
PM7_COSMO_Volue_cubic_ang	349.01
PM7_Electron_Affinity_ev	-1.805
PM7_Ionization_Energy_ev	4.171
PM7_Energy_Gap_ev	5.976
PM7_Global_Hardness_ev	2.988
PM7_Global_Softness_ev	0.33467202141900937
PM7_Chemical_Potential_ev	-1.183
PM7_Electronigativity_ev	1.183
PM7_Back_Donation_Energy_ev	-0.747
PM7_Electrophilicity_ev	0.234184906291834
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-azaniumylidene-1-methyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)ncn(c2=[NH2+])C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=[NH2])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)/p-1/fC11H15N5O7P/h12H/q-1
InChI_3D	1S/C11H17N5O7P/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/h3-5,7-8,11,17-18H,2,12H2,1H3,(H2,19,20,21)/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:m/E:m/rA:39cCCCCCCCCCCCNNN+NNOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;;s8;d1s2;s3d4;d5;s1s3s9;s4s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s4;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s19;s20;s14;/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;.433,1.25,0;
Duplicates	DB03318_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03318_p7.sdf