CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18062_s0_p7 (6800)

Formula C₅H₁₃N₄O

MW 145.18

InChIKey YHVFECVVGNXFKO-IGEGAZAINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.8404

PSA 107.16

MR 39.1189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.44771

PM7_Total_Energy_ev -1824.56834

PM7_Electronic_Energy_ev -9493.23561

PM7_Dipole_Debye 4.17161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.921

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 184.38

PM7_COSMO_Volue_cubic_ang 181.3

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 13.921

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -8.7335

PM7_Electronigativity_ev 8.7335

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 7.3517129879518075

OPENEYE_Name [amino-[(4-amino-4-oxo-butyl)amino]methylene]ammonium

SMILES C(=O)(CCCNC(=[NH2+])N)N

Canonical_SMILES NC(=O)CCCNC(=[NH2])N

InChI 1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1/fC5H13N4O/h9H,6-8H2/q+1

InChI_3D 1S/C5H13N4O/c6-4(10)2-1-3-9-5(7)8/h9H,1-3,7-8H2,(H2,6,10)

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10/E:(7,8)/F:m/E:m/rA:23nCCCCCN+NNNOHHHHHHHHHHHHH/rB:;s1;s3;s4;d2;s1;s2;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s6;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.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;-.25,-4.7631,0;

Duplicates ChEBI18062_s0_p7;ChEBI58365

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.sdf

Formula	C₅H₁₃N₄O
MW	145.18
InChIKey	YHVFECVVGNXFKO-IGEGAZAINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.8404
PSA	107.16
MR	39.1189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.44771
PM7_Total_Energy_ev	-1824.56834
PM7_Electronic_Energy_ev	-9493.23561
PM7_Dipole_Debye	4.17161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.921
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	184.38
PM7_COSMO_Volue_cubic_ang	181.3
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	13.921
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-8.7335
PM7_Electronigativity_ev	8.7335
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	7.3517129879518075
OPENEYE_Name	[amino-[(4-amino-4-oxo-butyl)amino]methylene]ammonium
SMILES	C(=O)(CCCNC(=[NH2+])N)N
Canonical_SMILES	NC(=O)CCCNC(=[NH2])N
InChI	1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1/fC5H13N4O/h9H,6-8H2/q+1
InChI_3D	1S/C5H13N4O/c6-4(10)2-1-3-9-5(7)8/h9H,1-3,7-8H2,(H2,6,10)
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10/E:(7,8)/F:m/E:m/rA:23nCCCCCN+NNNOHHHHHHHHHHHHH/rB:;s1;s3;s4;d2;s1;s2;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s6;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.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;-.25,-4.7631,0;
Duplicates	ChEBI18062_s0_p7;ChEBI58365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18062_s0_p7.sdf