CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101090_p0_t1 (1160)

Formula C₂₁H₃₃N₄O₃

MW 389.52

InChIKey SZQNZZPMXSFUDT-LBKCBMJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 4.1802

PSA 109.46

MR 115.079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.4534

PM7_Total_Energy_ev -4649.19754

PM7_Electronic_Energy_ev -40433.95967

PM7_Dipole_Debye 14.45608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.408

PM7_LUMO_Energy_ev -2.929

PM7_COSMO_Area_square_ang 432.57

PM7_COSMO_Volue_cubic_ang 503.67

PM7_Electron_Affinity_ev 2.929

PM7_Ionization_Energy_ev 10.408

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -6.6685

PM7_Electronigativity_ev 6.6685

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 5.94583396844498

OPENEYE_Name (~{Z})-[amino-[4-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butylamino]methylene]-(3-methylbut-2-enyl)ammonium

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

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCN/C(=[NH]CC=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)/p+1/fC21H33N4O3/h23-25H,22H2/q+1

InChI_3D 1S/C21H33N4O3/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/h7-11,15,24-25H,5-6,12-14,22H2,1-4H3,(H,23,26)/b10-8+,25-21-

AuxInfo 1/1/N:13,14,15,16,18,19,1,7,2,8,9,20,21,17,3,10,4,5,6,11,12,22,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s10;s10;;;s9;;s18;s18;s19;s12;s11s20;s12s21;w12s17;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;s22;s22;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;5.1911,-4.0088,0;4.3243,-4.5075,0;3.4648,-.0063,0;7.7884,-4.5125,0;3.459,-4.0063,0;4.3229,-5.5075,0;-2.3886,3.3732,0;.866,3.5104,0;6.0564,-4.51,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;8.6537,-5.0138,0;3.4634,-1.0063,0;7.7899,-3.5125,0;6.9217,-5.0113,0;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;5.1918,-3.5088,0;3.7097,-3.5736,0;3.2084,-4.4389,0;3.0264,-3.7556,0;3.8229,-5.5068,0;4.8229,-5.5082,0;4.3222,-6.0075,0;-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;5.8058,-4.9427,0;6.307,-4.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;8.653,-5.5138,0;9.0871,-4.7644,0;3.03,-1.2556,0;8.2233,-3.2632,0;6.921,-5.5113,0;

Duplicates CHEMBL101090_p0_t1;CHEMBL101090_p7_t0;CHEMBL101090_p7_t1;CHEMBL134955_p0_t1;CHEMBL134955_p7_t0;CHEMBL134955_p7_t1;CHEMBL345351_m1_p0_t1;CHEMBL345351_m1_p7_t0;CHEMBL345351_m1_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.sdf

Formula	C₂₁H₃₃N₄O₃
MW	389.52
InChIKey	SZQNZZPMXSFUDT-LBKCBMJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	4.1802
PSA	109.46
MR	115.079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.4534
PM7_Total_Energy_ev	-4649.19754
PM7_Electronic_Energy_ev	-40433.95967
PM7_Dipole_Debye	14.45608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.408
PM7_LUMO_Energy_ev	-2.929
PM7_COSMO_Area_square_ang	432.57
PM7_COSMO_Volue_cubic_ang	503.67
PM7_Electron_Affinity_ev	2.929
PM7_Ionization_Energy_ev	10.408
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-6.6685
PM7_Electronigativity_ev	6.6685
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	5.94583396844498
OPENEYE_Name	(~{Z})-[amino-[4-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butylamino]methylene]-(3-methylbut-2-enyl)ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCCNC(=[NH+]CC=C(C)C)N)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCN/C(=[NH]CC=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)/p+1/fC21H33N4O3/h23-25H,22H2/q+1
InChI_3D	1S/C21H33N4O3/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/h7-11,15,24-25H,5-6,12-14,22H2,1-4H3,(H,23,26)/b10-8+,25-21-
AuxInfo	1/1/N:13,14,15,16,18,19,1,7,2,8,9,20,21,17,3,10,4,5,6,11,12,22,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s10;s10;;;s9;;s18;s18;s19;s12;s11s20;s12s21;w12s17;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;s22;s22;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;5.1911,-4.0088,0;4.3243,-4.5075,0;3.4648,-.0063,0;7.7884,-4.5125,0;3.459,-4.0063,0;4.3229,-5.5075,0;-2.3886,3.3732,0;.866,3.5104,0;6.0564,-4.51,0;5.194,-2.0088,0;6.0593,-2.51,0;4.3287,-1.5075,0;6.9246,-3.0113,0;8.6537,-5.0138,0;3.4634,-1.0063,0;7.7899,-3.5125,0;6.9217,-5.0113,0;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;5.1918,-3.5088,0;3.7097,-3.5736,0;3.2084,-4.4389,0;3.0264,-3.7556,0;3.8229,-5.5068,0;4.8229,-5.5082,0;4.3222,-6.0075,0;-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;5.8058,-4.9427,0;6.307,-4.0774,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.674,-3.4439,0;7.1752,-2.5786,0;8.653,-5.5138,0;9.0871,-4.7644,0;3.03,-1.2556,0;8.2233,-3.2632,0;6.921,-5.5113,0;
Duplicates	CHEMBL101090_p0_t1;CHEMBL101090_p7_t0;CHEMBL101090_p7_t1;CHEMBL134955_p0_t1;CHEMBL134955_p7_t0;CHEMBL134955_p7_t1;CHEMBL345351_m1_p0_t1;CHEMBL345351_m1_p7_t0;CHEMBL345351_m1_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101090_p0_t1.sdf