CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5265_s0_p0 (2220)

Formula C₆H₁₃N₃

MW 127.19

InChIKey UVMLHMAIUVSYOL-YJPMFKMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.6266

PSA 61.9

MR 39.5818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.66862

PM7_Total_Energy_ev -1470.41221

PM7_Electronic_Energy_ev -7409.42719

PM7_Dipole_Debye 5.63781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev 0.53

PM7_COSMO_Area_square_ang 183.47

PM7_COSMO_Volue_cubic_ang 178.1

PM7_Electron_Affinity_ev -0.53

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 1.8219965812425971

OPENEYE_Name 1-(3-methylbut-2-enyl)guanidine

SMILES C(=C(C)C)CNC(=N)N

Canonical_SMILES NC(=N)NCC=C(C)C

InChI 1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/f/h7,9H,8H2

InChI_3D 1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)

AuxInfo 1/1/N:4,5,1,6,2,3,7,8,9/E:(1,2)(7,8)/F:m/E:(1,2)/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;w3;s3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s8;s9;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-2.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-2.25,.433,0;-3,2.5981,0;-2.25,3.0311,0;-.75,2.1651,0;

Duplicates ChEBI5265_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.sdf

Formula	C₆H₁₃N₃
MW	127.19
InChIKey	UVMLHMAIUVSYOL-YJPMFKMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.6266
PSA	61.9
MR	39.5818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.66862
PM7_Total_Energy_ev	-1470.41221
PM7_Electronic_Energy_ev	-7409.42719
PM7_Dipole_Debye	5.63781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	0.53
PM7_COSMO_Area_square_ang	183.47
PM7_COSMO_Volue_cubic_ang	178.1
PM7_Electron_Affinity_ev	-0.53
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	1.8219965812425971
OPENEYE_Name	1-(3-methylbut-2-enyl)guanidine
SMILES	C(=C(C)C)CNC(=N)N
Canonical_SMILES	NC(=N)NCC=C(C)C
InChI	1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/f/h7,9H,8H2
InChI_3D	1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
AuxInfo	1/1/N:4,5,1,6,2,3,7,8,9/E:(1,2)(7,8)/F:m/E:(1,2)/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;w3;s3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s8;s9;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-2.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-2.25,.433,0;-3,2.5981,0;-2.25,3.0311,0;-.75,2.1651,0;
Duplicates	ChEBI5265_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5265_s0_p0.sdf