CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18062_s0_p0 (6799)

Formula C₅H₁₂N₄O

MW 144.18

InChIKey YHVFECVVGNXFKO-PWAVCGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.6262

PSA 104.99

MR 38.1562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.51513

PM7_Total_Energy_ev -1816.33502

PM7_Electronic_Energy_ev -8909.17841

PM7_Dipole_Debye 3.62665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev 1.132

PM7_COSMO_Area_square_ang 188.94

PM7_COSMO_Volue_cubic_ang 183.1

PM7_Electron_Affinity_ev -1.132

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -3.954

PM7_Electronigativity_ev 3.954

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 1.5369756193472277

OPENEYE_Name 4-guanidinobutanamide

SMILES C(=O)(CCCNC(=N)N)N

Canonical_SMILES NC(=O)CCCNC(=N)N

InChI 1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/f/h7,9H,6,8H2

InChI_3D 1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10/E:(7,8)/F:m/rA:22nCCCCCNNNNOHHHHHHHHHHHH/rB:;s1;s3;s4;w2;s1;s2;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,-3.8971,0;-.25,1.299,0;-1,.866,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;

Duplicates ChEBI18062_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.sdf

Formula	C₅H₁₂N₄O
MW	144.18
InChIKey	YHVFECVVGNXFKO-PWAVCGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.6262
PSA	104.99
MR	38.1562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.51513
PM7_Total_Energy_ev	-1816.33502
PM7_Electronic_Energy_ev	-8909.17841
PM7_Dipole_Debye	3.62665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	1.132
PM7_COSMO_Area_square_ang	188.94
PM7_COSMO_Volue_cubic_ang	183.1
PM7_Electron_Affinity_ev	-1.132
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-3.954
PM7_Electronigativity_ev	3.954
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	1.5369756193472277
OPENEYE_Name	4-guanidinobutanamide
SMILES	C(=O)(CCCNC(=N)N)N
Canonical_SMILES	NC(=O)CCCNC(=N)N
InChI	1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/f/h7,9H,6,8H2
InChI_3D	1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10/E:(7,8)/F:m/rA:22nCCCCCNNNNOHHHHHHHHHHHH/rB:;s1;s3;s4;w2;s1;s2;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,-3.8971,0;-.25,1.299,0;-1,.866,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;
Duplicates	ChEBI18062_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p0.sdf