CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100725_m1_p0 (767)

Formula C₁₆H₂₄N₄O₃

MW 320.39

InChIKey CCZXUYRSGKPBHZ-ZCKWPNIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 6

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 0.25

logP 2.6783

PSA 111.96

MR 90.4605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.97632

PM7_Total_Energy_ev -3918.7291

PM7_Electronic_Energy_ev -27438.35441

PM7_Dipole_Debye 4.40033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 379.7

PM7_COSMO_Volue_cubic_ang 396.52

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.4173554543215956

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

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

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

InChI 1/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20)/f/h19H,17-18H2

InChI_3D 1S/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20)/b8-6+

AuxInfo 1/1/N:11,12,14,13,1,7,2,8,16,15,3,4,5,6,9,10,18,19,20,17,21,22,23/E:(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;s14;d10s15;s10;s10;s9s16;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;/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;-2.3886,3.3732,0;.866,3.5104,0;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;-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;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;

Duplicates CHEMBL100725_m1_p0;CHEMBL101737_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.sdf

Formula	C₁₆H₂₄N₄O₃
MW	320.39
InChIKey	CCZXUYRSGKPBHZ-ZCKWPNIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	6
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	0.25
logP	2.6783
PSA	111.96
MR	90.4605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.97632
PM7_Total_Energy_ev	-3918.7291
PM7_Electronic_Energy_ev	-27438.35441
PM7_Dipole_Debye	4.40033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	379.7
PM7_COSMO_Volue_cubic_ang	396.52
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.4173554543215956
OPENEYE_Name	(~{E})-3-(3,4-dimethoxyphenyl)-~{N}-(4-guanidinobutyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCN=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCN=C(N)N)ccc1OC
InChI	1/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20)/f/h19H,17-18H2
InChI_3D	1S/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20)/b8-6+
AuxInfo	1/1/N:11,12,14,13,1,7,2,8,16,15,3,4,5,6,9,10,18,19,20,17,21,22,23/E:(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s13;s14;d10s15;s10;s10;s9s16;d9;s5s11;s6s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;/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;-2.3886,3.3732,0;.866,3.5104,0;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;-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;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;
Duplicates	CHEMBL100725_m1_p0;CHEMBL101737_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p0.sdf