CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180669_p0 (96467)

Formula C₁₄H₂₀N₄O₃

MW 292.34

InChIKey UUSBJNDAAOUQAC-MNIXEANVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 2.0723

PSA 133.96

MR 81.5225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.39295

PM7_Total_Energy_ev -3619.67881

PM7_Electronic_Energy_ev -23555.02734

PM7_Dipole_Debye 4.64043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 341.29

PM7_COSMO_Volue_cubic_ang 358.98

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.718395667361196

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-~{N}-(4-guanidinobutyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCCCN=C(N)N)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)NCCCCN=C(N)N

InChI 1/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/f/h17H,15-16H2

InChI_3D 1S/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/b6-4+

AuxInfo 1/1/N:12,11,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,20,21,19/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;d10s13;s10;s10;s9s14;d9;s5;s6;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6566,-3.0138,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;9.5219,-3.5151,0;7.7899,-3.5125,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.9553,-3.2657,0;9.5212,-4.0151,0;7.7892,-4.0125,0;7.3572,-3.2619,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI180669_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.sdf

Formula	C₁₄H₂₀N₄O₃
MW	292.34
InChIKey	UUSBJNDAAOUQAC-MNIXEANVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	2.0723
PSA	133.96
MR	81.5225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.39295
PM7_Total_Energy_ev	-3619.67881
PM7_Electronic_Energy_ev	-23555.02734
PM7_Dipole_Debye	4.64043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	341.29
PM7_COSMO_Volue_cubic_ang	358.98
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.718395667361196
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-~{N}-(4-guanidinobutyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCN=C(N)N)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCCCCN=C(N)N
InChI	1/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/f/h17H,15-16H2
InChI_3D	1S/C14H20N4O3/c15-14(16)18-8-2-1-7-17-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8H2,(H,17,21)(H4,15,16,18)/b6-4+
AuxInfo	1/1/N:12,11,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,20,21,19/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;d10s13;s10;s10;s9s14;d9;s5;s6;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6566,-3.0138,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;9.5219,-3.5151,0;7.7899,-3.5125,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.9553,-3.2657,0;9.5212,-4.0151,0;7.7892,-4.0125,0;7.3572,-3.2619,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI180669_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180669_p0.sdf