CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189097_t0 (103346)

Formula C₁₀H₁₉N₇O₃

MW 285.31

InChIKey NILHUXIFTLLDPJ-ZETSHLPQNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.27

logP -0.5002

PSA 163.92

MR 85.4911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.24914

PM7_Total_Energy_ev -3658.64811

PM7_Electronic_Energy_ev -27026.51847

PM7_Dipole_Debye 12.71726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.274

PM7_LUMO_Energy_ev -7.494

PM7_COSMO_Area_square_ang 285.8

PM7_COSMO_Volue_cubic_ang 318.09

PM7_Electron_Affinity_ev 7.494

PM7_Ionization_Energy_ev 15.274

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -11.384

PM7_Electronigativity_ev 11.384

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 16.657513624678664

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

SMILES C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(CC3)O)COC(=O)N

Canonical_SMILES [NH2]=C1N[C@@H]2[C@@]3(N1)[C@@H](O)CCN3C(=[NH2])N[C@H]2COC(=O)N

InChI 1/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/p+2/fC10H19N7O3/h14-16H,11-13H2/q+2

InChI_3D 1S/C10H19N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,14-16,18H,1-3,11-12H2,(H2,13,19)/t4-,5-,6-,10+/m0/s1

AuxInfo 1/1/N:4,5,10,8,7,6,1,2,3,9,16,17,15,12,11,13,14,19,18,20/F:m/rA:39cCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s6s7;s8;s1s6;s2s8;s1s9;s2s5s9;s3;d1;d2;d3;s7;s3s10;s4;s4;s5;s5;s6;s7;s8;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;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;-.2251,4.7422,0;1.8064,-2.0871,0;-1.6914,3.2431,0;-1.1139,3.5811,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;.2821,3.0474,0;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;.2065,4.9947,0;

Duplicates ChEBI189097_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.sdf

Formula	C₁₀H₁₉N₇O₃
MW	285.31
InChIKey	NILHUXIFTLLDPJ-ZETSHLPQNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.27
logP	-0.5002
PSA	163.92
MR	85.4911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.24914
PM7_Total_Energy_ev	-3658.64811
PM7_Electronic_Energy_ev	-27026.51847
PM7_Dipole_Debye	12.71726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.274
PM7_LUMO_Energy_ev	-7.494
PM7_COSMO_Area_square_ang	285.8
PM7_COSMO_Volue_cubic_ang	318.09
PM7_Electron_Affinity_ev	7.494
PM7_Ionization_Energy_ev	15.274
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-11.384
PM7_Electronigativity_ev	11.384
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	16.657513624678664
OPENEYE_Name	[(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2-azaniumylidene-4-(carbamoyloxymethyl)-10-hydroxy-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	C1(=[NH2+])NC2C(NC(=[NH2+])N3C2(N1)C(CC3)O)COC(=O)N
Canonical_SMILES	[NH2]=C1N[C@@H]2[C@@]3(N1)[C@@H](O)CCN3C(=[NH2])N[C@H]2COC(=O)N
InChI	1/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/p+2/fC10H19N7O3/h14-16H,11-13H2/q+2
InChI_3D	1S/C10H19N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,14-16,18H,1-3,11-12H2,(H2,13,19)/t4-,5-,6-,10+/m0/s1
AuxInfo	1/1/N:4,5,10,8,7,6,1,2,3,9,16,17,15,12,11,13,14,19,18,20/F:m/rA:39cCCCCCCCCCCNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s6s7;s8;s1s6;s2s8;s1s9;s2s5s9;s3;d1;d2;d3;s7;s3s10;s4;s4;s5;s5;s6;s7;s8;s10;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;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;-.2251,4.7422,0;1.8064,-2.0871,0;-1.6914,3.2431,0;-1.1139,3.5811,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;.2821,3.0474,0;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;.2065,4.9947,0;
Duplicates	ChEBI189097_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t0.sdf