CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189097_t1 (103347)

Formula C₁₀H₁₈N₇O₃

MW 284.3

InChIKey NILHUXIFTLLDPJ-RVLZAAQTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.97

logP -1.719

PSA 176.07

MR 83.3504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.26516

PM7_Total_Energy_ev -3654.03988

PM7_Electronic_Energy_ev -26690.95172

PM7_Dipole_Debye 11.70616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.434

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 283.2

PM7_COSMO_Volue_cubic_ang 313.92

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 12.434

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -8.1105

PM7_Electronigativity_ev 8.1105

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 7.607286949230947

OPENEYE_Name [(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-diamino-10-hydroxy-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate

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

Canonical_SMILES NC(=O)OC[C@@H]1[NH]=C(N)N2[C@@]3([C@H]1N=C(N3)N)[C@@H](O)CC2

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+1/fC10H18N7O3/h14,16H,11-13H2/q+1

InChI_3D 1S/C10H18N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,14,18H,1-3,12H2,(H2,13,19)(H3,11,15,16)/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:38cCCCCCCCCCCNN+NNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s6s7;s8;d1s6;d2s8;s1s9;s2s5s9;s3;s1;s2;d3;s7;s3s10;s4;s4;s5;s5;s6;s7;s8;s10;s10;s13;s15;s15;s16;s16;s17;s17;s19;s12;/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;-.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;0,-.5,0;

Duplicates ChEBI189097_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.sdf

Formula	C₁₀H₁₈N₇O₃
MW	284.3
InChIKey	NILHUXIFTLLDPJ-RVLZAAQTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.97
logP	-1.719
PSA	176.07
MR	83.3504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.26516
PM7_Total_Energy_ev	-3654.03988
PM7_Electronic_Energy_ev	-26690.95172
PM7_Dipole_Debye	11.70616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.434
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	283.2
PM7_COSMO_Volue_cubic_ang	313.92
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	12.434
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-8.1105
PM7_Electronigativity_ev	8.1105
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	7.607286949230947
OPENEYE_Name	[(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-diamino-10-hydroxy-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate
SMILES	C1(=NC2C([NH+]=C(N3C2(N1)C(CC3)O)N)COC(=O)N)N
Canonical_SMILES	NC(=O)OC[C@@H]1[NH]=C(N)N2[C@@]3([C@H]1N=C(N3)N)[C@@H](O)CC2
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+1/fC10H18N7O3/h14,16H,11-13H2/q+1
InChI_3D	1S/C10H18N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,14,18H,1-3,12H2,(H2,13,19)(H3,11,15,16)/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:38cCCCCCCCCCCNN+NNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s6s7;s8;d1s6;d2s8;s1s9;s2s5s9;s3;s1;s2;d3;s7;s3s10;s4;s4;s5;s5;s6;s7;s8;s10;s10;s13;s15;s15;s16;s16;s17;s17;s19;s12;/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;-.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;0,-.5,0;
Duplicates	ChEBI189097_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189097_t1.sdf