CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189096 (103345)

Formula C₁₀H₁₉N₇O₅

MW 317.3

InChIKey IQOJXRIZTPZJOY-NTYDVKBPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.65

logP -2.2094

PSA 204.38

MR 87.8527

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.67518

PM7_Total_Energy_ev -4249.18215

PM7_Electronic_Energy_ev -32247.49558

PM7_Dipole_Debye 12.25182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.284

PM7_LUMO_Energy_ev -7.45

PM7_COSMO_Area_square_ang 299.85

PM7_COSMO_Volue_cubic_ang 340.32

PM7_Electron_Affinity_ev 7.45

PM7_Ionization_Energy_ev 15.284

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -11.367

PM7_Electronigativity_ev 11.367

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 16.49332256829206

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-4-(carbamoyloxymethyl)-9,10,10-trihydroxy-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium

SMILES C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(C(C3)O)(O)O)COC(=O)N

Canonical_SMILES [NH2]=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)O)C(=[NH2])N[C@H]2COC(=O)N

InChI 1/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/p+2/fC10H19N7O5/h14-16H,11-13H2/q+2

InChI_3D 1S/C10H19N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,14-16,18,20-21H,1-2,11-12H2,(H2,13,19)/t3-,4-,5-,9-/m0/s1

AuxInfo 1/1/N:4,10,7,6,5,1,2,3,8,9,16,17,15,12,11,13,14,19,18,20,21,22/E:(20,21)/F:m/E:m/rA:41cCCCCCCCCCCNNNNNN+N+OOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s8;s7;s1s5;s2s7;s1s8;s2s4s8;s3;d1;d2;d3;s6;s9;s9;s3s10;s4;s4;s5;s6;s7;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-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;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;3.1326,-3.2012,0;1.7148,3.9498,0;-1.7328,-.0036,0;3.4344,-1.4957,0;-2.8825,3.6223,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;2.811,-3.5841,0;3.625,-3.2883,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;-2.9894,4.1107,0;.2065,4.9947,0;1.0754,2.6998,0;

Duplicates ChEBI189096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.sdf

Formula	C₁₀H₁₉N₇O₅
MW	317.3
InChIKey	IQOJXRIZTPZJOY-NTYDVKBPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.65
logP	-2.2094
PSA	204.38
MR	87.8527
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.67518
PM7_Total_Energy_ev	-4249.18215
PM7_Electronic_Energy_ev	-32247.49558
PM7_Dipole_Debye	12.25182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.284
PM7_LUMO_Energy_ev	-7.45
PM7_COSMO_Area_square_ang	299.85
PM7_COSMO_Volue_cubic_ang	340.32
PM7_Electron_Affinity_ev	7.45
PM7_Ionization_Energy_ev	15.284
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-11.367
PM7_Electronigativity_ev	11.367
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	16.49332256829206
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-4-(carbamoyloxymethyl)-9,10,10-trihydroxy-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(C(C3)O)(O)O)COC(=O)N
Canonical_SMILES	[NH2]=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)O)C(=[NH2])N[C@H]2COC(=O)N
InChI	1/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/p+2/fC10H19N7O5/h14-16H,11-13H2/q+2
InChI_3D	1S/C10H19N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,14-16,18,20-21H,1-2,11-12H2,(H2,13,19)/t3-,4-,5-,9-/m0/s1
AuxInfo	1/1/N:4,10,7,6,5,1,2,3,8,9,16,17,15,12,11,13,14,19,18,20,21,22/E:(20,21)/F:m/E:m/rA:41cCCCCCCCCCCNNNNNN+N+OOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s8;s7;s1s5;s2s7;s1s8;s2s4s8;s3;d1;d2;d3;s6;s9;s9;s3s10;s4;s4;s5;s6;s7;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-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;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;3.1326,-3.2012,0;1.7148,3.9498,0;-1.7328,-.0036,0;3.4344,-1.4957,0;-2.8825,3.6223,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;2.811,-3.5841,0;3.625,-3.2883,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;-2.9894,4.1107,0;.2065,4.9947,0;1.0754,2.6998,0;
Duplicates	ChEBI189096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189096.sdf