CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29145_s0_p0_t1 (8603)

Formula C₅H₉N₅O₂

MW 171.16

InChIKey GIMRVVLNBSNCLO-DQUIYRQJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.79

logP -0.4576

PSA 134.09

MR 49.5769

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 380.04718

PM7_Total_Energy_ev -2238.68392

PM7_Electronic_Energy_ev -11938.72667

PM7_Dipole_Debye 10.24795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.482

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 181.61

PM7_COSMO_Volue_cubic_ang 181.42

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev -8.163

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 3.5609790824451797

OPENEYE_Name [(5~{S})-4-amino-5-formamido-6-oxo-5~{H}-pyrimidin-3-ium-2-ylidene]ammonium

SMILES C1(=O)C(C(=[NH+]C(=[NH2+])N1)N)NC=O

Canonical_SMILES O=CN[C@@H]1C(=O)NC(=[NH2])[NH]=C1N

InChI 1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/p+2/fC5H9N5O2/h8-10H,6-7H2/q+2

InChI_3D 1S/C5H9N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2,9H,6-7H2,(H,8,11)(H,10,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,2,1,3,8,10,9,7,6,12,11/F:m/rA:21cCCCCCNN+NNN+OOHHHHHHHHH/rB:;;;s1s2;s1s3;d2s3;s2;s4s5;d3;d1;d4;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.3248,-1.1158,0;;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;-.3403,-.9403,0;3.2529,1.8757,0;-.8675,1.5026,0;-1.969,-.3509,0;-1.4949,-1.5859,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;1.3004,-2.4976,0;.4344,-2.4976,0;-.0182,-1.3228,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI29145_s0_p0_t1;ChEBI29145_s0_p7_t0;ChEBI29145_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.sdf

Formula	C₅H₉N₅O₂
MW	171.16
InChIKey	GIMRVVLNBSNCLO-DQUIYRQJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.79
logP	-0.4576
PSA	134.09
MR	49.5769
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	380.04718
PM7_Total_Energy_ev	-2238.68392
PM7_Electronic_Energy_ev	-11938.72667
PM7_Dipole_Debye	10.24795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.482
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	181.61
PM7_COSMO_Volue_cubic_ang	181.42
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	-8.163
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	3.5609790824451797
OPENEYE_Name	[(5~{S})-4-amino-5-formamido-6-oxo-5~{H}-pyrimidin-3-ium-2-ylidene]ammonium
SMILES	C1(=O)C(C(=[NH+]C(=[NH2+])N1)N)NC=O
Canonical_SMILES	O=CN[C@@H]1C(=O)NC(=[NH2])[NH]=C1N
InChI	1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/p+2/fC5H9N5O2/h8-10H,6-7H2/q+2
InChI_3D	1S/C5H9N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2,9H,6-7H2,(H,8,11)(H,10,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,2,1,3,8,10,9,7,6,12,11/F:m/rA:21cCCCCCNN+NNN+OOHHHHHHHHH/rB:;;;s1s2;s1s3;d2s3;s2;s4s5;d3;d1;d4;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.3248,-1.1158,0;;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;-.3403,-.9403,0;3.2529,1.8757,0;-.8675,1.5026,0;-1.969,-.3509,0;-1.4949,-1.5859,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;1.3004,-2.4976,0;.4344,-2.4976,0;-.0182,-1.3228,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI29145_s0_p0_t1;ChEBI29145_s0_p7_t0;ChEBI29145_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29145_s0_p0_t1.sdf