CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188590 (102898)

Formula C₂₁H₂₃N₇O₆

MW 469.46

InChIKey WKHCFGWBMMFLHU-NZVHOJQONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.6

logP 0.7433

PSA 193.4

MR 119.578

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.79155

PM7_Total_Energy_ev -5963.81743

PM7_Electronic_Energy_ev -53340.64036

PM7_Dipole_Debye 3.8767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 427.12

PM7_COSMO_Volue_cubic_ang 524.82

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.4243358495394065

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate

SMILES c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4nc([nH]c5=O)N)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)NCCc1c[nH]c2c1cccc2

InChI 1/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/f/h23,27H,22H2

InChI_3D 1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,19,21,5,20,6,8,7,9,17,10,15,16,11,12,18,13,14,27,28,24,22,23,26,25,32,33,29,30,34,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;;d10;s10;;;;s15;s15;s16;s8;s17;s19;d6s10;s11d13;s5s9;s6s11s18;s12s13;s13;s14s21;d12;d14;s17s18;s15;s16;s14s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s26;s27;s27;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;3.8054,-9.0189,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.0192,-7.9315,0;4.1482,-7.4258,0;5.8942,-7.4359,0;5.0211,-5.9252,0;2.9515,-3.9088,0;1.1108,-6.9305,0;1.4189,-7.8835,0;1.9222,-6.3461,0;2.4205,-7.8874,0;3.0028,-1.2636,0;2.5913,-5.603,0;3.3117,-2.2146,0;4.8071,-8.916,0;4.1547,-6.4258,0;2.6938,1.3169,0;3.3981,-8.0978,0;5.8909,-6.4303,0;5.0222,-4.9252,0;3.6207,-3.1657,0;6.759,-7.9381,0;1.9734,-3.7009,0;2.7327,-6.9325,0;-.4896,-7.6386,0;1.5965,-9.6245,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.5544,-9.4513,0;.8622,-6.4967,0;.9296,-7.9863,0;1.5884,-5.9739,0;2.3666,-8.3845,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.2198,-5.2684,0;2.9629,-5.9376,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;6.3238,-6.1801,0;4.5894,-4.6747,0;5.4555,-4.6757,0;4.1098,-3.2697,0;-.8934,-7.3437,0;1.191,-9.9171,0;

Duplicates ChEBI188590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.sdf

Formula	C₂₁H₂₃N₇O₆
MW	469.46
InChIKey	WKHCFGWBMMFLHU-NZVHOJQONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.6
logP	0.7433
PSA	193.4
MR	119.578
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.79155
PM7_Total_Energy_ev	-5963.81743
PM7_Electronic_Energy_ev	-53340.64036
PM7_Dipole_Debye	3.8767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	427.12
PM7_COSMO_Volue_cubic_ang	524.82
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.4243358495394065
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
SMILES	c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4nc([nH]c5=O)N)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)NCCc1c[nH]c2c1cccc2
InChI	1/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/f/h23,27H,22H2
InChI_3D	1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,19,21,5,20,6,8,7,9,17,10,15,16,11,12,18,13,14,27,28,24,22,23,26,25,32,33,29,30,34,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;;d10;s10;;;;s15;s15;s16;s8;s17;s19;d6s10;s11d13;s5s9;s6s11s18;s12s13;s13;s14s21;d12;d14;s17s18;s15;s16;s14s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s26;s27;s27;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;3.8054,-9.0189,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.0192,-7.9315,0;4.1482,-7.4258,0;5.8942,-7.4359,0;5.0211,-5.9252,0;2.9515,-3.9088,0;1.1108,-6.9305,0;1.4189,-7.8835,0;1.9222,-6.3461,0;2.4205,-7.8874,0;3.0028,-1.2636,0;2.5913,-5.603,0;3.3117,-2.2146,0;4.8071,-8.916,0;4.1547,-6.4258,0;2.6938,1.3169,0;3.3981,-8.0978,0;5.8909,-6.4303,0;5.0222,-4.9252,0;3.6207,-3.1657,0;6.759,-7.9381,0;1.9734,-3.7009,0;2.7327,-6.9325,0;-.4896,-7.6386,0;1.5965,-9.6245,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.5544,-9.4513,0;.8622,-6.4967,0;.9296,-7.9863,0;1.5884,-5.9739,0;2.3666,-8.3845,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.2198,-5.2684,0;2.9629,-5.9376,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;6.3238,-6.1801,0;4.5894,-4.6747,0;5.4555,-4.6757,0;4.1098,-3.2697,0;-.8934,-7.3437,0;1.191,-9.9171,0;
Duplicates	ChEBI188590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188590.sdf