CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100720_m1_p0 (761)

Formula C₁₄H₂₀N₄O₃

MW 292.34

InChIKey VPKMTSQQQQSMTP-MNIXEANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.8981

PSA 111.96

MR 80.8465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.80205

PM7_Total_Energy_ev -3618.93321

PM7_Electronic_Energy_ev -24270.34826

PM7_Dipole_Debye 4.90738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 342.88

PM7_COSMO_Volue_cubic_ang 354.16

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.333514348039818

OPENEYE_Name (~{E})-3-(3,4-dimethoxyphenyl)-~{N}-(2-guanidinoethyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCN=C(N)N)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)NCCN=C(N)N)ccc1OC

InChI 1/C14H20N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H4,15,16,18)/f/h17H,15-16H2

InChI_3D 1S/C14H20N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H4,15,16,18)/b6-4+

AuxInfo 1/1/N:11,12,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,19,20,21/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;d10s13;s10;s10;s9s14;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;/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;6.926,-2.0113,0;-2.3886,3.3732,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.0593,-2.51,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3128,-.0774,0;5.8116,-.9427,0;4.9463,-.4414,0;5.4475,.4239,0;8.2247,-2.2632,0;7.7906,-3.0125,0;6.0586,-3.01,0;5.6266,-2.2594,0;4.3323,.9925,0;

Duplicates CHEMBL100720_m1_p0;CHEMBL1179800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.sdf

Formula	C₁₄H₂₀N₄O₃
MW	292.34
InChIKey	VPKMTSQQQQSMTP-MNIXEANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.8981
PSA	111.96
MR	80.8465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.80205
PM7_Total_Energy_ev	-3618.93321
PM7_Electronic_Energy_ev	-24270.34826
PM7_Dipole_Debye	4.90738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	342.88
PM7_COSMO_Volue_cubic_ang	354.16
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.333514348039818
OPENEYE_Name	(~{E})-3-(3,4-dimethoxyphenyl)-~{N}-(2-guanidinoethyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCN=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCN=C(N)N)ccc1OC
InChI	1/C14H20N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H4,15,16,18)/f/h17H,15-16H2
InChI_3D	1S/C14H20N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,19)(H4,15,16,18)/b6-4+
AuxInfo	1/1/N:11,12,1,7,2,8,14,13,3,4,5,6,9,10,16,17,18,15,19,20,21/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;d10s13;s10;s10;s9s14;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;/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;6.926,-2.0113,0;-2.3886,3.3732,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.0593,-2.51,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3128,-.0774,0;5.8116,-.9427,0;4.9463,-.4414,0;5.4475,.4239,0;8.2247,-2.2632,0;7.7906,-3.0125,0;6.0586,-3.01,0;5.6266,-2.2594,0;4.3323,.9925,0;
Duplicates	CHEMBL100720_m1_p0;CHEMBL1179800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p0.sdf