CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101317_s0_p7 (1402)

Formula C₅H₁₀N₅

MW 140.17

InChIKey DBBQEGGZLRKENC-XFKMAXSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 0.7979

PSA 92.75

MR 38.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.06916

PM7_Total_Energy_ev -1673.10828

PM7_Electronic_Energy_ev -8397.18828

PM7_Dipole_Debye 8.12064

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.859

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 176.62

PM7_COSMO_Volue_cubic_ang 168.28

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 12.859

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -8.459

PM7_Electronigativity_ev 8.459

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 8.13121375

OPENEYE_Name [amino-(1~{H}-imidazol-2-ylmethylamino)methylene]ammonium

SMILES c1cnc([nH]1)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCc1ncc[nH]1

InChI 1/C5H9N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2H,3H2,(H,8,9)(H4,6,7,10)/p+1/fC5H10N5/h8,10H,6-7H2/q+1

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

AuxInfo 1/1/N:1,2,5,3,4,7,9,6,8,10/E:(1,2)(6,7)(8,9)/F:m/E:(6,7)/rA:20nCCCCCNN+NNNHHHHHHHHHH/rB:d1;;;s3;s1s3;d4;s2d3;s4;s4s5;s1;s2;s5;s5;s7;s9;s9;s10;s6;s7;/rC:;.3065,-.9519,0;1.6196,0,0;3.7317,1.5934,0;2.5711,.3078,0;.8072,.5907,0;2.9895,2.2635,0;1.3079,-.9519,0;4.6832,1.9011,0;3.5225,.6155,0;-.4756,.1543,0;.0121,-1.356,0;2.4172,.7835,0;2.7249,-.168,0;2.5138,2.1096,0;4.7878,2.3901,0;5.0543,1.5661,0;3.8937,.2804,0;.8064,1.0907,0;3.0941,2.7524,0;

Duplicates CHEMBL101317_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.sdf

Formula	C₅H₁₀N₅
MW	140.17
InChIKey	DBBQEGGZLRKENC-XFKMAXSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	0.7979
PSA	92.75
MR	38.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.06916
PM7_Total_Energy_ev	-1673.10828
PM7_Electronic_Energy_ev	-8397.18828
PM7_Dipole_Debye	8.12064
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.859
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	176.62
PM7_COSMO_Volue_cubic_ang	168.28
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	12.859
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-8.459
PM7_Electronigativity_ev	8.459
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	8.13121375
OPENEYE_Name	[amino-(1~{H}-imidazol-2-ylmethylamino)methylene]ammonium
SMILES	c1cnc([nH]1)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCc1ncc[nH]1
InChI	1/C5H9N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2H,3H2,(H,8,9)(H4,6,7,10)/p+1/fC5H10N5/h8,10H,6-7H2/q+1
InChI_3D	1S/C5H10N5/c6-5(7)10-3-4-8-1-2-9-4/h1-2,10H,3,6-7H2,(H,8,9)
AuxInfo	1/1/N:1,2,5,3,4,7,9,6,8,10/E:(1,2)(6,7)(8,9)/F:m/E:(6,7)/rA:20nCCCCCNN+NNNHHHHHHHHHH/rB:d1;;;s3;s1s3;d4;s2d3;s4;s4s5;s1;s2;s5;s5;s7;s9;s9;s10;s6;s7;/rC:;.3065,-.9519,0;1.6196,0,0;3.7317,1.5934,0;2.5711,.3078,0;.8072,.5907,0;2.9895,2.2635,0;1.3079,-.9519,0;4.6832,1.9011,0;3.5225,.6155,0;-.4756,.1543,0;.0121,-1.356,0;2.4172,.7835,0;2.7249,-.168,0;2.5138,2.1096,0;4.7878,2.3901,0;5.0543,1.5661,0;3.8937,.2804,0;.8064,1.0907,0;3.0941,2.7524,0;
Duplicates	CHEMBL101317_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101317_s0_p7.sdf