CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101090_p0_t0 (1159)

Formula C₂₁H₃₂N₄O₃

MW 388.51

InChIKey SZQNZZPMXSFUDT-GCYWJXMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.966

PSA 97.97

MR 114.116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.73382

PM7_Total_Energy_ev -4640.73686

PM7_Electronic_Energy_ev -39812.94676

PM7_Dipole_Debye 4.66539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 422.41

PM7_COSMO_Volue_cubic_ang 517.63

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.393305859326457

OPENEYE_Name (~{E})-~{N}-[4-[(~{E})-[amino-(3-methylbut-2-enylamino)methylene]amino]butyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

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

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCC/N=C(/NCC=C(C)C)N)ccc1OC

InChI 1/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/f/h23,25H,22H2

InChI_3D 1S/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/b10-8+

AuxInfo 1/1/N:13,14,15,16,19,18,1,7,2,8,9,21,20,17,3,10,4,5,6,11,12,23,24,22,25,26,27,28/E:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s10;s10;;;s9;;s18;s18;s19;w12s20;s12;s11s21;s12s17;d11;s5s15;s6s16;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/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;10.3872,-4.0163,0;11.2525,-4.5176,0;3.4648,-.0063,0;9.5248,-1.5151,0;12.1193,-4.0188,0;11.2511,-5.5176,0;-2.3886,3.3732,0;.866,3.5104,0;10.3887,-3.0163,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;9.5263,-.5151,0;4.3316,.4925,0;10.3901,-2.0163,0;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;9.9539,-4.2657,0;11.8699,-3.5855,0;12.3687,-4.4522,0;12.5527,-3.7695,0;11.7511,-5.5183,0;10.7511,-5.5168,0;11.2504,-6.0176,0;-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;9.8887,-3.0156,0;10.8887,-3.017,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;7.5422,-1.9452,0;8.0434,-1.0799,0;4.9463,-.4414,0;5.4475,.4239,0;9.0936,-.2644,0;9.9597,-.2657,0;4.3323,.9925,0;10.8235,-1.7669,0;

Duplicates CHEMBL101090_p0_t0;CHEMBL134955_p0_t0;CHEMBL345351_m1_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.sdf

Formula	C₂₁H₃₂N₄O₃
MW	388.51
InChIKey	SZQNZZPMXSFUDT-GCYWJXMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.966
PSA	97.97
MR	114.116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.73382
PM7_Total_Energy_ev	-4640.73686
PM7_Electronic_Energy_ev	-39812.94676
PM7_Dipole_Debye	4.66539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	422.41
PM7_COSMO_Volue_cubic_ang	517.63
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.393305859326457
OPENEYE_Name	(~{E})-~{N}-[4-[(~{E})-[amino-(3-methylbut-2-enylamino)methylene]amino]butyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCN=C(N)NCC=C(C)C)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCC/N=C(/NCC=C(C)C)N)ccc1OC
InChI	1/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/f/h23,25H,22H2
InChI_3D	1S/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/b10-8+
AuxInfo	1/1/N:13,14,15,16,19,18,1,7,2,8,9,21,20,17,3,10,4,5,6,11,12,23,24,22,25,26,27,28/E:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s10;s10;;;s9;;s18;s18;s19;w12s20;s12;s11s21;s12s17;d11;s5s15;s6s16;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/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;10.3872,-4.0163,0;11.2525,-4.5176,0;3.4648,-.0063,0;9.5248,-1.5151,0;12.1193,-4.0188,0;11.2511,-5.5176,0;-2.3886,3.3732,0;.866,3.5104,0;10.3887,-3.0163,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;9.5263,-.5151,0;4.3316,.4925,0;10.3901,-2.0163,0;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;9.9539,-4.2657,0;11.8699,-3.5855,0;12.3687,-4.4522,0;12.5527,-3.7695,0;11.7511,-5.5183,0;10.7511,-5.5168,0;11.2504,-6.0176,0;-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;9.8887,-3.0156,0;10.8887,-3.017,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;7.5422,-1.9452,0;8.0434,-1.0799,0;4.9463,-.4414,0;5.4475,.4239,0;9.0936,-.2644,0;9.9597,-.2657,0;4.3323,.9925,0;10.8235,-1.7669,0;
Duplicates	CHEMBL101090_p0_t0;CHEMBL134955_p0_t0;CHEMBL345351_m1_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t0.sdf