CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40196 (12869)

Formula C₁₁H₁₆N₅O₇P

MW 361.25

InChIKey WETVNPRPZIYMAC-RPJWMXQANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.3

logP -1.3305

PSA 181.89

MR 78.4854

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.78228

PM7_Total_Energy_ev -4742.52194

PM7_Electronic_Energy_ev -34954.51221

PM7_Dipole_Debye 2.80317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 313.97

PM7_COSMO_Volue_cubic_ang 367.4

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.6953542780748663

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

SMILES c1nc2c(c(n1)NC)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/f/h12,19-20H

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

AuxInfo 1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,17,21,22,23,18,24/E:(19,20,21)/F:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,21,22,17,23,18,24/E:(19,20)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s19;s20;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;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;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;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 ChEBI40196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.sdf

Formula	C₁₁H₁₆N₅O₇P
MW	361.25
InChIKey	WETVNPRPZIYMAC-RPJWMXQANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.3
logP	-1.3305
PSA	181.89
MR	78.4854
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.78228
PM7_Total_Energy_ev	-4742.52194
PM7_Electronic_Energy_ev	-34954.51221
PM7_Dipole_Debye	2.80317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	313.97
PM7_COSMO_Volue_cubic_ang	367.4
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.6953542780748663
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)NC)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/f/h12,19-20H
InChI_3D	1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,17,21,22,23,18,24/E:(19,20,21)/F:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,21,22,17,23,18,24/E:(19,20)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10;;s8s9;s6;s7;;;s11;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s19;s20;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;.866,1.5,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;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;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;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	ChEBI40196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40196.sdf