CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3209_s0_p0_t0 (1111)

Formula C₆H₁₅N₅

MW 157.22

InChIKey XSEUMFJMFFMCIU-DCKGQBMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 1.4755

PSA 97.78

MR 46.4482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.96336

PM7_Total_Energy_ev -1869.46045

PM7_Electronic_Energy_ev -10099.55105

PM7_Dipole_Debye 8.54219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 213.25

PM7_COSMO_Volue_cubic_ang 205.88

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 1.7356699417026837

OPENEYE_Name 1-butyl-3-carbamimidoyl-guanidine

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

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

InChI 1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/f/h7,9-11H,8H2

InChI_3D 1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,11,10/E:(7,8)/F:m/rA:26nCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1;w2;s1;s1s2;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;/rC:;-1.5,.866,0;-6,1.7321,0;-5,1.7321,0;-4,1.7321,0;-3,1.7321,0;1,0,0;-2,0,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;-5,1.2321,0;-5,2.2321,0;-4,1.2321,0;-4,2.2321,0;-3,1.2321,0;-3,2.2321,0;1.25,.433,0;-2.5,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1.75,2.1651,0;

Duplicates ChEBI3209_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.sdf

Formula	C₆H₁₅N₅
MW	157.22
InChIKey	XSEUMFJMFFMCIU-DCKGQBMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	1.4755
PSA	97.78
MR	46.4482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.96336
PM7_Total_Energy_ev	-1869.46045
PM7_Electronic_Energy_ev	-10099.55105
PM7_Dipole_Debye	8.54219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	213.25
PM7_COSMO_Volue_cubic_ang	205.88
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	1.7356699417026837
OPENEYE_Name	1-butyl-3-carbamimidoyl-guanidine
SMILES	C(=N)(N)NC(=N)NCCCC
Canonical_SMILES	CCCCNC(=N)NC(=N)N
InChI	1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/f/h7,9-11H,8H2
InChI_3D	1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,11,10/E:(7,8)/F:m/rA:26nCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1;w2;s1;s1s2;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;/rC:;-1.5,.866,0;-6,1.7321,0;-5,1.7321,0;-4,1.7321,0;-3,1.7321,0;1,0,0;-2,0,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;-5,1.2321,0;-5,2.2321,0;-4,1.2321,0;-4,2.2321,0;-3,1.2321,0;-3,2.2321,0;1.25,.433,0;-2.5,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1.75,2.1651,0;
Duplicates	ChEBI3209_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t0.sdf