CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3095_s0_p0 (1021)

Formula C₂H₇N₅

MW 101.11

InChIKey XNCOSPRUTUOJCJ-BRBJPOENNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP 0.3539

PSA 111.77

MR 27.1259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.07238

PM7_Total_Energy_ev -1269.95631

PM7_Electronic_Energy_ev -5257.61754

PM7_Dipole_Debye 3.6678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 133.53

PM7_COSMO_Volue_cubic_ang 120.42

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 2.069482766207099

OPENEYE_Name 1-carbamimidoylguanidine

SMILES C(=N)(N)NC(=N)N

Canonical_SMILES NC(=N)NC(=N)N

InChI 1/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/f/h3,5,7H,4,6H2

InChI_3D 1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)

AuxInfo 1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/F:m/E:(1,2)(3,5)(4,6)/rA:14nCCNNNNNHHHHHHH/rB:;w1;w2;s1;s2;s1s2;s3;s4;s5;s5;s6;s6;s7;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;

Duplicates ChEBI3095_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.sdf

Formula	C₂H₇N₅
MW	101.11
InChIKey	XNCOSPRUTUOJCJ-BRBJPOENNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	0.3539
PSA	111.77
MR	27.1259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.07238
PM7_Total_Energy_ev	-1269.95631
PM7_Electronic_Energy_ev	-5257.61754
PM7_Dipole_Debye	3.6678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	133.53
PM7_COSMO_Volue_cubic_ang	120.42
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	2.069482766207099
OPENEYE_Name	1-carbamimidoylguanidine
SMILES	C(=N)(N)NC(=N)N
Canonical_SMILES	NC(=N)NC(=N)N
InChI	1/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/f/h3,5,7H,4,6H2
InChI_3D	1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)
AuxInfo	1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/F:m/E:(1,2)(3,5)(4,6)/rA:14nCCNNNNNHHHHHHH/rB:;w1;w2;s1;s2;s1s2;s3;s4;s5;s5;s6;s6;s7;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;
Duplicates	ChEBI3095_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p0.sdf