CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188483_s0_t1 (102788)

Formula C₁₇H₁₇BrN₅O₈P

MW 530.23

InChIKey NLMAZDBEKAPROW-WAVQYLLINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.2

logP 1.5596

PSA 204.85

MR 111.885

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.38895

PM7_Total_Energy_ev -6009.69942

PM7_Electronic_Energy_ev -50757.39102

PM7_Dipole_Debye 5.17573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 490.81

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.6038336935166995

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-bromobenzoyl) phosphate

SMILES c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)Br

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccc(cc2)Br)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C17H17BrN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H3,19,20,21,27,28)/f/h22H,19H2

InChI_3D 1S/C17H18BrN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,32,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(1,2)(3,4)(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s12;s17;s23d25s29s30;s6;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s20;s22;s22;s27;s28;/rC:9.5318,.7238,0;8.2454,1.888,0;10.2063,1.4691,0;8.9199,2.6333,0;8.5547,.937,0;9.9037,2.4276,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.5748,3.1691,0;9.6844,.2476,0;7.7564,1.9925,0;10.6948,1.3624,0;8.7652,3.1087,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI188483_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.sdf

Formula	C₁₇H₁₇BrN₅O₈P
MW	530.23
InChIKey	NLMAZDBEKAPROW-WAVQYLLINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.2
logP	1.5596
PSA	204.85
MR	111.885
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.38895
PM7_Total_Energy_ev	-6009.69942
PM7_Electronic_Energy_ev	-50757.39102
PM7_Dipole_Debye	5.17573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	490.81
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.6038336935166995
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-bromobenzoyl) phosphate
SMILES	c1cc(ccc1C(=O)OP(=O)([O-])OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)O)Br
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OC(=O)c2ccc(cc2)Br)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C17H17BrN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H3,19,20,21,27,28)/f/h22H,19H2
InChI_3D	1S/C17H18BrN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/6/N:1,2,3,4,17,7,8,5,6,15,9,13,14,10,11,16,12,32,22,18,19,20,21,27,28,24,23,25,30,26,29,31/E:(1,2)(3,4)(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNN+NO-OOOOOOOPBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;s5;;s13;s13;s14;s15;d7s10;s7d11;s8s9;d8s11s16;s10;;d12;;s15s16;s13;s14;s12;s17;s23d25s29s30;s6;s1;s2;s3;s4;s7;s8;s13;s14;s15;s16;s17;s17;s20;s22;s22;s27;s28;/rC:9.5318,.7238,0;8.2454,1.888,0;10.2063,1.4691,0;8.9199,2.6333,0;8.5547,.937,0;9.9037,2.4276,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;7.8837,.1956,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9765,-1.0065,0;8.1903,-.7563,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9061,.406,0;5.5641,-1.0769,0;6.2351,-.3355,0;10.5748,3.1691,0;9.6844,.2476,0;7.7564,1.9925,0;10.6948,1.3624,0;8.7652,3.1087,0;-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;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI188483_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188483_s0_t1.sdf