CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2412_s0_p0 (582)

Formula C₇H₁₆N₄O

MW 172.23

InChIKey JMACEDIUUMWDIC-MYOKTFMPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 0.9676

PSA 91

MR 47.8645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.51306

PM7_Total_Energy_ev -2116.08072

PM7_Electronic_Energy_ev -11617.1346

PM7_Dipole_Debye 4.33783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 1.238

PM7_COSMO_Area_square_ang 228.38

PM7_COSMO_Volue_cubic_ang 228.51

PM7_Electron_Affinity_ev -1.238

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 10.159

PM7_Global_Hardness_ev 5.0795

PM7_Global_Softness_ev 0.1968697706467172

PM7_Chemical_Potential_ev -3.8415

PM7_Electronigativity_ev 3.8415

PM7_Back_Donation_Energy_ev -1.269875

PM7_Electrophilicity_ev 1.4526156363815337

OPENEYE_Name ~{N}-(4-guanidinobutyl)acetamide

SMILES C(=O)(C)NCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCNC(=O)C

InChI 1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/f/h8,10-11H,9H2

InChI_3D 1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12/E:(8,9)/F:m/rA:28nCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;w2;s2;s1s6;s2s7;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;/rC:;1.5,6.0622,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,6.9282,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;2.5,6.9282,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;

Duplicates ChEBI2412_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.sdf

Formula	C₇H₁₆N₄O
MW	172.23
InChIKey	JMACEDIUUMWDIC-MYOKTFMPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	0.9676
PSA	91
MR	47.8645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.51306
PM7_Total_Energy_ev	-2116.08072
PM7_Electronic_Energy_ev	-11617.1346
PM7_Dipole_Debye	4.33783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	1.238
PM7_COSMO_Area_square_ang	228.38
PM7_COSMO_Volue_cubic_ang	228.51
PM7_Electron_Affinity_ev	-1.238
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	10.159
PM7_Global_Hardness_ev	5.0795
PM7_Global_Softness_ev	0.1968697706467172
PM7_Chemical_Potential_ev	-3.8415
PM7_Electronigativity_ev	3.8415
PM7_Back_Donation_Energy_ev	-1.269875
PM7_Electrophilicity_ev	1.4526156363815337
OPENEYE_Name	~{N}-(4-guanidinobutyl)acetamide
SMILES	C(=O)(C)NCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCNC(=O)C
InChI	1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/f/h8,10-11H,9H2
InChI_3D	1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12/E:(8,9)/F:m/rA:28nCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;w2;s2;s1s6;s2s7;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;/rC:;1.5,6.0622,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,6.9282,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;2.5,6.9282,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;
Duplicates	ChEBI2412_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p0.sdf