CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111090_s0_p7 (12035)

Formula C₂₀H₃₂Cl₂N₄O₃

MW 447.4

InChIKey SJVFSIQHUZNKAD-KOHUQZKUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 2.2044

PSA 103.54

MR 128.21

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.90791

PM7_Total_Energy_ev -5037.63565

PM7_Electronic_Energy_ev -44290.53568

PM7_Dipole_Debye 10.44219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.651

PM7_LUMO_Energy_ev -6.134

PM7_COSMO_Area_square_ang 447.64

PM7_COSMO_Volue_cubic_ang 539.92

PM7_Electron_Affinity_ev 6.134

PM7_Ionization_Energy_ev 14.651

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -10.3925

PM7_Electronigativity_ev 10.3925

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 12.680997563696137

OPENEYE_Name ~{tert}-butyl-[(2~{R})-3-[(~{E})-1-[3,5-dichloro-4-[(1~{R})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)ethoxy]phenyl]ethylideneamino]oxy-2-hydroxy-propyl]ammonium

SMILES c1c(cc(c(c1Cl)OC(C2=[NH+]CCN2)C)Cl)C(=NOCC(C[NH2+]C(C)(C)C)O)C

Canonical_SMILES O[C@H](C[NH2+]C(C)(C)C)CO/N=C(/c1cc(Cl)c(c(c1)Cl)O[C@@H](C1=[NH]CCN1)C)C

InChI 1/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/p+2/fC20H32Cl2N4O3/h23-25H/q+2

InChI_3D 1S/C20H31Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,23-25,27H,6-7,10-11H2,1-5H3/p+1/b26-12+/t13-,15-/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,9,10,1,2,16,17,8,18,3,19,5,6,4,7,20,28,29,21,23,24,22,25,27,26/E:(3,4,5)(6,7)(8,9)(16,17)(21,22)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCN+NNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;;s9;s8;;;;;;;s7s12;s16s17;s13s14s15;d7s9;w8;s7s10;s16s20;s19;s4s18;s17s22;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s23;s24;s25;s21;s24;/rC:3.4874,5.2079,0;4.7787,4.0489,0;4.4666,5.0044,0;3.1295,3.5101,0;2.8173,4.4656,0;4.1118,3.2969,0;1.3131,.9519,0;5.1334,5.7496,0;;-.3065,.9519,0;6.1122,5.5447,0;3.216,1.5674,0;3.6167,13.1455,0;2.9785,11.8835,0;4.8787,12.5073,0;4.5525,10.2952,0;5.1764,8.395,0;2.2646,1.2597,0;4.8644,9.3451,0;3.9286,12.1954,0;1.0014,0,0;4.8215,6.6997,0;.5007,1.5426,0;4.2405,11.2453,0;3.9143,9.0332,0;1.9568,2.2111,0;5.4883,7.4449,0;1.8392,4.6733,0;4.4224,2.3463,0;3.3322,5.6832,0;5.2683,3.9472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.2146,6.0341,0;6.0097,5.0553,0;6.6016,5.4422,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;4.0917,13.3015,0;3.1416,12.9895,0;3.4607,13.6205,0;2.8225,12.3585,0;3.1345,11.4084,0;2.5034,11.7275,0;5.0347,12.0323,0;4.7227,12.9824,0;5.3538,12.6633,0;5.0275,10.4512,0;4.0774,10.1392,0;4.7013,8.239,0;5.6514,8.551,0;2.4184,.7839,0;5.3395,9.5011,0;.4999,2.0426,0;4.7156,11.4013,0;3.5417,9.3666,0;1.2948,-.4048,0;3.7655,11.0893,0;

Duplicates CHEMBL111090_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.sdf

Formula	C₂₀H₃₂Cl₂N₄O₃
MW	447.4
InChIKey	SJVFSIQHUZNKAD-KOHUQZKUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	2.2044
PSA	103.54
MR	128.21
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.90791
PM7_Total_Energy_ev	-5037.63565
PM7_Electronic_Energy_ev	-44290.53568
PM7_Dipole_Debye	10.44219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.651
PM7_LUMO_Energy_ev	-6.134
PM7_COSMO_Area_square_ang	447.64
PM7_COSMO_Volue_cubic_ang	539.92
PM7_Electron_Affinity_ev	6.134
PM7_Ionization_Energy_ev	14.651
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-10.3925
PM7_Electronigativity_ev	10.3925
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	12.680997563696137
OPENEYE_Name	~{tert}-butyl-[(2~{R})-3-[(~{E})-1-[3,5-dichloro-4-[(1~{R})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)ethoxy]phenyl]ethylideneamino]oxy-2-hydroxy-propyl]ammonium
SMILES	c1c(cc(c(c1Cl)OC(C2=[NH+]CCN2)C)Cl)C(=NOCC(C[NH2+]C(C)(C)C)O)C
Canonical_SMILES	O[C@H](C[NH2+]C(C)(C)C)CO/N=C(/c1cc(Cl)c(c(c1)Cl)O[C@@H](C1=[NH]CCN1)C)C
InChI	1/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/p+2/fC20H32Cl2N4O3/h23-25H/q+2
InChI_3D	1S/C20H31Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,23-25,27H,6-7,10-11H2,1-5H3/p+1/b26-12+/t13-,15-/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,9,10,1,2,16,17,8,18,3,19,5,6,4,7,20,28,29,21,23,24,22,25,27,26/E:(3,4,5)(6,7)(8,9)(16,17)(21,22)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCN+NNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;;s9;s8;;;;;;;s7s12;s16s17;s13s14s15;d7s9;w8;s7s10;s16s20;s19;s4s18;s17s22;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s23;s24;s25;s21;s24;/rC:3.4874,5.2079,0;4.7787,4.0489,0;4.4666,5.0044,0;3.1295,3.5101,0;2.8173,4.4656,0;4.1118,3.2969,0;1.3131,.9519,0;5.1334,5.7496,0;;-.3065,.9519,0;6.1122,5.5447,0;3.216,1.5674,0;3.6167,13.1455,0;2.9785,11.8835,0;4.8787,12.5073,0;4.5525,10.2952,0;5.1764,8.395,0;2.2646,1.2597,0;4.8644,9.3451,0;3.9286,12.1954,0;1.0014,0,0;4.8215,6.6997,0;.5007,1.5426,0;4.2405,11.2453,0;3.9143,9.0332,0;1.9568,2.2111,0;5.4883,7.4449,0;1.8392,4.6733,0;4.4224,2.3463,0;3.3322,5.6832,0;5.2683,3.9472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.2146,6.0341,0;6.0097,5.0553,0;6.6016,5.4422,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;4.0917,13.3015,0;3.1416,12.9895,0;3.4607,13.6205,0;2.8225,12.3585,0;3.1345,11.4084,0;2.5034,11.7275,0;5.0347,12.0323,0;4.7227,12.9824,0;5.3538,12.6633,0;5.0275,10.4512,0;4.0774,10.1392,0;4.7013,8.239,0;5.6514,8.551,0;2.4184,.7839,0;5.3395,9.5011,0;.4999,2.0426,0;4.7156,11.4013,0;3.5417,9.3666,0;1.2948,-.4048,0;3.7655,11.0893,0;
Duplicates	CHEMBL111090_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p7.sdf