CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101317_s0_p0 (1401)

Formula C₅H₉N₅

MW 139.16

InChIKey XNLBMHXYCUMZCO-PSVOLDCZNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 0.7979

PSA 93.48

MR 38.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.35781

PM7_Total_Energy_ev -1664.81107

PM7_Electronic_Energy_ev -8354.86496

PM7_Dipole_Debye 1.82047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 0.33

PM7_COSMO_Area_square_ang 170.85

PM7_COSMO_Volue_cubic_ang 167.43

PM7_Electron_Affinity_ev -0.33

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.122650931804219

OPENEYE_Name 1-(imidazol-1-ium-3-id-2-ylmethyl)guanidine

SMILES c1c[nH+]c([n-]1)CNC(=N)N

Canonical_SMILES NC(=N)NCc1[nH]cc[nH]1

InChI 1/C5H8N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2H,3H2,(H4-,6,7,8,9,10)/q-1/p+1/fC5H9N5/h6,8,10H,7H2/q

InChI_3D 1S/C5H10N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2,8-9H,3H2,(H4,6,7,10)

AuxInfo 1/2/N:1,2,5,3,4,7,9,6,8,10/E:(1,2)(6,7)(8,9)/F:2,1,5,3,4,7,9,8,6,10/CRV:8-1/rA:19nCCCCCN-NN+NNHHHHHHHHH/rB:d1;;;s3;s1s3;w4;s2d3;s4;s4s5;s1;s2;s5;s5;s7;s8;s9;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;1.0014,0,0;2.683,3.2154,0;.5007,1.5426,0;4.3767,2.853,0;3.216,1.5674,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.2073,3.0615,0;.4999,2.0426,0;4.4813,3.342,0;4.7478,2.518,0;3.5872,1.2324,0;

Duplicates CHEMBL101317_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.sdf

Formula	C₅H₉N₅
MW	139.16
InChIKey	XNLBMHXYCUMZCO-PSVOLDCZNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	0.7979
PSA	93.48
MR	38.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.35781
PM7_Total_Energy_ev	-1664.81107
PM7_Electronic_Energy_ev	-8354.86496
PM7_Dipole_Debye	1.82047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	0.33
PM7_COSMO_Area_square_ang	170.85
PM7_COSMO_Volue_cubic_ang	167.43
PM7_Electron_Affinity_ev	-0.33
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.122650931804219
OPENEYE_Name	1-(imidazol-1-ium-3-id-2-ylmethyl)guanidine
SMILES	c1c[nH+]c([n-]1)CNC(=N)N
Canonical_SMILES	NC(=N)NCc1[nH]cc[nH]1
InChI	1/C5H8N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2H,3H2,(H4-,6,7,8,9,10)/q-1/p+1/fC5H9N5/h6,8,10H,7H2/q
InChI_3D	1S/C5H10N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2,8-9H,3H2,(H4,6,7,10)
AuxInfo	1/2/N:1,2,5,3,4,7,9,6,8,10/E:(1,2)(6,7)(8,9)/F:2,1,5,3,4,7,9,8,6,10/CRV:8-1/rA:19nCCCCCN-NN+NNHHHHHHHHH/rB:d1;;;s3;s1s3;w4;s2d3;s4;s4s5;s1;s2;s5;s5;s7;s8;s9;s9;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;1.0014,0,0;2.683,3.2154,0;.5007,1.5426,0;4.3767,2.853,0;3.216,1.5674,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.2073,3.0615,0;.4999,2.0426,0;4.4813,3.342,0;4.7478,2.518,0;3.5872,1.2324,0;
Duplicates	CHEMBL101317_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p0.sdf