CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100720_m1_p7 (762)

Formula C₁₄H₂₁N₄O₃

MW 293.35

InChIKey VPKMTSQQQQSMTP-HBQQSRBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

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 -0.74

logP 2.1123

PSA 123.45

MR 81.8092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.26454

PM7_Total_Energy_ev -3626.77603

PM7_Electronic_Energy_ev -25295.58342

PM7_Dipole_Debye 18.10531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.514

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 332.86

PM7_COSMO_Volue_cubic_ang 353.32

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 10.514

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -7.0905

PM7_Electronigativity_ev 7.0905

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 7.342659595443259

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)NCC[NH]=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)/p+1/fC14H21N4O3/h17-18H,15-16H2/q+1

InChI_3D 1S/C14H21N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9,18H,7-8,15-16H2,1-2H3,(H,17,19)/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:42nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;7.3609,-.7619,0;

Duplicates CHEMBL100720_m1_p7;CHEMBL1179800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.sdf

Formula	C₁₄H₂₁N₄O₃
MW	293.35
InChIKey	VPKMTSQQQQSMTP-HBQQSRBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
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	-0.74
logP	2.1123
PSA	123.45
MR	81.8092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.26454
PM7_Total_Energy_ev	-3626.77603
PM7_Electronic_Energy_ev	-25295.58342
PM7_Dipole_Debye	18.10531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.514
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	332.86
PM7_COSMO_Volue_cubic_ang	353.32
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	10.514
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-7.0905
PM7_Electronigativity_ev	7.0905
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	7.342659595443259
OPENEYE_Name	diaminomethylene-[2-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCC[NH+]=C(N)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCC[NH]=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)/p+1/fC14H21N4O3/h17-18H,15-16H2/q+1
InChI_3D	1S/C14H21N4O3/c1-20-11-5-3-10(9-12(11)21-2)4-6-13(19)17-7-8-18-14(15)16/h3-6,9,18H,7-8,15-16H2,1-2H3,(H,17,19)/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:42nCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;7.3609,-.7619,0;
Duplicates	CHEMBL100720_m1_p7;CHEMBL1179800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100720_m1_p7.sdf