CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100725_m1_p7 (768)

Formula C₁₆H₂₅N₄O₃

MW 321.4

InChIKey CCZXUYRSGKPBHZ-IZZVNFIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.8925

PSA 123.45

MR 91.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.75343

PM7_Total_Energy_ev -3926.46202

PM7_Electronic_Energy_ev -27953.85829

PM7_Dipole_Debye 30.44493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 381.08

PM7_COSMO_Volue_cubic_ang 399.27

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 5.824

PM7_Global_Hardness_ev 2.912

PM7_Global_Softness_ev 0.3434065934065934

PM7_Chemical_Potential_ev -7.065

PM7_Electronigativity_ev 7.065

PM7_Back_Donation_Energy_ev -0.728

PM7_Electrophilicity_ev 8.57043698489011

OPENEYE_Name diaminomethylene-[4-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCC[NH+]=C(N)N)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCC[NH]=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)/p+1/fC16H25N4O3/h19-20H,17-18H2/q+1

InChI_3D 1S/C16H25N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11,20H,3-4,9-10,17-18H2,1-2H3,(H,19,21)/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:48nCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;9.5219,-3.5151,0;8.6581,-2.0138,0;3.4634,-1.0063,0;4.3316,.4925,0;-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;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.5212,-4.0151,0;9.9553,-3.2657,0;9.0915,-1.7644,0;8.2254,-1.7632,0;3.03,-1.2556,0;7.7892,-4.0125,0;

Duplicates CHEMBL100725_m1_p7;CHEMBL101737_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.sdf

Formula	C₁₆H₂₅N₄O₃
MW	321.4
InChIKey	CCZXUYRSGKPBHZ-IZZVNFIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.8925
PSA	123.45
MR	91.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.75343
PM7_Total_Energy_ev	-3926.46202
PM7_Electronic_Energy_ev	-27953.85829
PM7_Dipole_Debye	30.44493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	381.08
PM7_COSMO_Volue_cubic_ang	399.27
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	5.824
PM7_Global_Hardness_ev	2.912
PM7_Global_Softness_ev	0.3434065934065934
PM7_Chemical_Potential_ev	-7.065
PM7_Electronigativity_ev	7.065
PM7_Back_Donation_Energy_ev	-0.728
PM7_Electrophilicity_ev	8.57043698489011
OPENEYE_Name	diaminomethylene-[4-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH+]=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCC[NH]=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)/p+1/fC16H25N4O3/h19-20H,17-18H2/q+1
InChI_3D	1S/C16H25N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11,20H,3-4,9-10,17-18H2,1-2H3,(H,19,21)/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:48nCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;6.0593,-2.51,0;5.194,-2.0088,0;6.9246,-3.0113,0;4.3287,-1.5075,0;7.7899,-3.5125,0;9.5219,-3.5151,0;8.6581,-2.0138,0;3.4634,-1.0063,0;4.3316,.4925,0;-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;5.8087,-2.9427,0;6.3099,-2.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.674,-3.4439,0;7.1752,-2.5786,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.5212,-4.0151,0;9.9553,-3.2657,0;9.0915,-1.7644,0;8.2254,-1.7632,0;3.03,-1.2556,0;7.7892,-4.0125,0;
Duplicates	CHEMBL100725_m1_p7;CHEMBL101737_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100725_m1_p7.sdf