CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191705_s0_p0 (105469)

Formula C₁₀H₁₇N₇O₉S

MW 411.35

InChIKey CETRDCWBMBILAL-ANAMXDLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -7.16

logP -2.5215

PSA 265.73

MR 96.6211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.23227

PM7_Total_Energy_ev -5592.7208

PM7_Electronic_Energy_ev -44700.92024

PM7_Dipole_Debye 7.15944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 342.36

PM7_COSMO_Volue_cubic_ang 401.56

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.098883311258278

OPENEYE_Name [(3~{a}~{S},4~{S},9~{R},10~{a}~{S})-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

SMILES C1(=NC2C(N(C(=N)N3C2(N1)C(C(C3)OS(=O)(=O)O)(O)O)O)COC(=O)N)N

Canonical_SMILES NC(=O)OC[C@H]1N(O)C(=N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)[C@@H](C2)OS(=O)(=O)O

InChI 1/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/f/h15,22H,11,13H2

InChI_3D 1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/b12-7+/t3-,4-,5+,9+/m1/s1

AuxInfo 1/1/N:4,10,7,6,5,1,2,3,8,9,16,12,17,11,13,14,15,18,21,22,23,19,20,24,25,26,27/E:(19,20)(22,23,24)/F:4,10,7,6,5,1,2,3,8,9,16,12,17,11,13,14,15,18,21,22,23,24,19,20,25,26,27/E:(19,20)(23,24)/CRV:27.6/rA:44cCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s8;s7;d1s5;w2;s1s8;s2s4s8;s2s7;s1;s3;d3;;;s9;s9;s15;;s3s10;s6;d19d20s24s26;s4;s4;s5;s6;s7;s10;s10;s12;s13;s16;s16;s17;s17;s21;s22;s23;s24;/rC:1.2097,3.0867,0;-.8675,.4976,0;3.9154,1.9197,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;2.5903,.8042,0;1.6113,2.17,0;-1.7328,-.0036,0;.2139,2.9879,0;-.8675,1.5026,0;;2.0936,4.5971,0;4.8999,2.0949,0;3.2714,2.6847,0;-4.1388,2.9728,0;-3.532,4.8785,0;-.2251,4.7422,0;1.5245,3.1854,0;0,-1,0;-4.7883,4.229,0;3.5749,.9794,0;-2.8825,3.6223,0;-3.8354,3.9256,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.0381,.0277,0;2.5027,1.2965,0;2.6779,.312,0;-1.7321,-.5036,0;-.1185,3.3614,0;1.8462,5.0315,0;2.5936,4.5941,0;5.2219,1.7124,0;5.0702,2.565,0;.2065,4.9947,0;1.8208,2.7826,0;.433,-1.25,0;-5.1579,3.8922,0;

Duplicates ChEBI191705_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.sdf

Formula	C₁₀H₁₇N₇O₉S
MW	411.35
InChIKey	CETRDCWBMBILAL-ANAMXDLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-7.16
logP	-2.5215
PSA	265.73
MR	96.6211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.23227
PM7_Total_Energy_ev	-5592.7208
PM7_Electronic_Energy_ev	-44700.92024
PM7_Dipole_Debye	7.15944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	342.36
PM7_COSMO_Volue_cubic_ang	401.56
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.098883311258278
OPENEYE_Name	[(3~{a}~{S},4~{S},9~{R},10~{a}~{S})-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILES	C1(=NC2C(N(C(=N)N3C2(N1)C(C(C3)OS(=O)(=O)O)(O)O)O)COC(=O)N)N
Canonical_SMILES	NC(=O)OC[C@H]1N(O)C(=N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)[C@@H](C2)OS(=O)(=O)O
InChI	1/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/f/h15,22H,11,13H2
InChI_3D	1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/b12-7+/t3-,4-,5+,9+/m1/s1
AuxInfo	1/1/N:4,10,7,6,5,1,2,3,8,9,16,12,17,11,13,14,15,18,21,22,23,19,20,24,25,26,27/E:(19,20)(22,23,24)/F:4,10,7,6,5,1,2,3,8,9,16,12,17,11,13,14,15,18,21,22,23,24,19,20,25,26,27/E:(19,20)(23,24)/CRV:27.6/rA:44cCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s8;s7;d1s5;w2;s1s8;s2s4s8;s2s7;s1;s3;d3;;;s9;s9;s15;;s3s10;s6;d19d20s24s26;s4;s4;s5;s6;s7;s10;s10;s12;s13;s16;s16;s17;s17;s21;s22;s23;s24;/rC:1.2097,3.0867,0;-.8675,.4976,0;3.9154,1.9197,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;2.5903,.8042,0;1.6113,2.17,0;-1.7328,-.0036,0;.2139,2.9879,0;-.8675,1.5026,0;;2.0936,4.5971,0;4.8999,2.0949,0;3.2714,2.6847,0;-4.1388,2.9728,0;-3.532,4.8785,0;-.2251,4.7422,0;1.5245,3.1854,0;0,-1,0;-4.7883,4.229,0;3.5749,.9794,0;-2.8825,3.6223,0;-3.8354,3.9256,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.0381,.0277,0;2.5027,1.2965,0;2.6779,.312,0;-1.7321,-.5036,0;-.1185,3.3614,0;1.8462,5.0315,0;2.5936,4.5941,0;5.2219,1.7124,0;5.0702,2.565,0;.2065,4.9947,0;1.8208,2.7826,0;.433,-1.25,0;-5.1579,3.8922,0;
Duplicates	ChEBI191705_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191705_s0_p0.sdf