CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43986 (13306)

Formula C₁₂H₁₈N₅O₇P

MW 375.28

InChIKey OWRDTHWSVNWFAZ-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.92

logP -1.3792

PSA 173.1

MR 83.3867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.2241

PM7_Total_Energy_ev -4892.21224

PM7_Electronic_Energy_ev -37533.84218

PM7_Dipole_Debye 2.95892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 326.62

PM7_COSMO_Volue_cubic_ang 388.14

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.525446083201557

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

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

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O

InChI 1/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,20,21,18,22,23,24,19,25/E:(1,2)(20,21,22)/F:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,20,21,22,23,18,24,19,25/E:(1,2)(20,21)/rA:43cCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;;s8s9;s6;s7;;;s12;d18s22s23s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s20;s21;s22;s23;/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;-.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;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI43986

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.sdf

Formula	C₁₂H₁₈N₅O₇P
MW	375.28
InChIKey	OWRDTHWSVNWFAZ-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.92
logP	-1.3792
PSA	173.1
MR	83.3867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.2241
PM7_Total_Energy_ev	-4892.21224
PM7_Electronic_Energy_ev	-37533.84218
PM7_Dipole_Debye	2.95892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	326.62
PM7_COSMO_Volue_cubic_ang	388.14
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.525446083201557
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O
InChI	1/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,20,21,18,22,23,24,19,25/E:(1,2)(20,21,22)/F:10,11,12,1,2,8,3,6,7,5,4,9,14,13,15,17,16,20,21,22,23,18,24,19,25/E:(1,2)(20,21)/rA:43cCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;;s8;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;;s8s9;s6;s7;;;s12;d18s22s23s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s20;s21;s22;s23;/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;-.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;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI43986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43986.sdf