CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111694_s0_p7 (12767)

Formula C₁₆H₂₆Cl₂N₄O₂

MW 377.31

InChIKey IIRVBYOIXYNPRC-HORIRZDNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.5177

PSA 93.98

MR 108.551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.4461

PM7_Total_Energy_ev -4170.89976

PM7_Electronic_Energy_ev -32743.8033

PM7_Dipole_Debye 6.94095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.781

PM7_LUMO_Energy_ev -6.322

PM7_COSMO_Area_square_ang 389.22

PM7_COSMO_Volue_cubic_ang 440.2

PM7_Electron_Affinity_ev 6.322

PM7_Ionization_Energy_ev 14.781

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -10.5515

PM7_Electronigativity_ev 10.5515

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 13.161621024943846

OPENEYE_Name ~{tert}-butyl-[(2~{R})-3-[3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenoxy]-2-hydroxy-propyl]ammonium

SMILES c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@@H](COc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1)C[NH2+]C(C)(C)C

InChI 1/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/p+2/fC16H26Cl2N4O2/h19-22H/q+2

InChI_3D 1S/C16H25Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,19-23H,4-5,8-9H2,1-3H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:10,11,12,8,9,1,2,13,14,15,4,5,6,3,7,16,23,24,17,18,20,19,21,22/E:(1,2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;;;;;s13s14;s10s11s12;d7s8;s7s9;s3s7;s13s16;s15;s4s14;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;s17;s20;/rC:3.6404,3.5219,0;1.9447,3.8899,0;2.4738,2.2375,0;2.902,4.1964,0;3.4311,2.5441,0;1.7257,2.9089,0;1.3131,.9519,0;;-.3065,.9519,0;8.8324,6.9947,0;7.576,7.644,0;8.1832,5.7384,0;5.974,6.084,0;4.0683,5.4769,0;5.0212,5.7805,0;7.8796,6.6912,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;6.9268,6.3876,0;4.7176,6.7333,0;3.1155,5.1734,0;4.1723,1.8728,0;.7733,2.6039,0;4.1165,3.6744,0;1.5756,4.2271,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;8.9842,6.5183,0;8.6806,7.4711,0;9.3088,7.1465,0;8.0524,7.7958,0;7.0996,7.4922,0;7.4242,8.1204,0;7.7067,5.5866,0;8.6596,5.8901,0;8.3349,5.262,0;6.1257,5.6076,0;5.8222,6.5605,0;4.2201,5.0005,0;3.9166,5.9533,0;5.1729,5.3041,0;.4999,2.0426,0;2.6357,.9246,0;7.0786,5.9112,0;5.0543,7.1029,0;1.2948,-.4048,0;6.775,6.864,0;

Duplicates CHEMBL111694_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.sdf

Formula	C₁₆H₂₆Cl₂N₄O₂
MW	377.31
InChIKey	IIRVBYOIXYNPRC-HORIRZDNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.5177
PSA	93.98
MR	108.551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.4461
PM7_Total_Energy_ev	-4170.89976
PM7_Electronic_Energy_ev	-32743.8033
PM7_Dipole_Debye	6.94095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.781
PM7_LUMO_Energy_ev	-6.322
PM7_COSMO_Area_square_ang	389.22
PM7_COSMO_Volue_cubic_ang	440.2
PM7_Electron_Affinity_ev	6.322
PM7_Ionization_Energy_ev	14.781
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-10.5515
PM7_Electronigativity_ev	10.5515
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	13.161621024943846
OPENEYE_Name	~{tert}-butyl-[(2~{R})-3-[3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenoxy]-2-hydroxy-propyl]ammonium
SMILES	c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@@H](COc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1)C[NH2+]C(C)(C)C
InChI	1/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/p+2/fC16H26Cl2N4O2/h19-22H/q+2
InChI_3D	1S/C16H25Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,19-23H,4-5,8-9H2,1-3H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:10,11,12,8,9,1,2,13,14,15,4,5,6,3,7,16,23,24,17,18,20,19,21,22/E:(1,2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;;;;;s13s14;s10s11s12;d7s8;s7s9;s3s7;s13s16;s15;s4s14;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;s17;s20;/rC:3.6404,3.5219,0;1.9447,3.8899,0;2.4738,2.2375,0;2.902,4.1964,0;3.4311,2.5441,0;1.7257,2.9089,0;1.3131,.9519,0;;-.3065,.9519,0;8.8324,6.9947,0;7.576,7.644,0;8.1832,5.7384,0;5.974,6.084,0;4.0683,5.4769,0;5.0212,5.7805,0;7.8796,6.6912,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;6.9268,6.3876,0;4.7176,6.7333,0;3.1155,5.1734,0;4.1723,1.8728,0;.7733,2.6039,0;4.1165,3.6744,0;1.5756,4.2271,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;8.9842,6.5183,0;8.6806,7.4711,0;9.3088,7.1465,0;8.0524,7.7958,0;7.0996,7.4922,0;7.4242,8.1204,0;7.7067,5.5866,0;8.6596,5.8901,0;8.3349,5.262,0;6.1257,5.6076,0;5.8222,6.5605,0;4.2201,5.0005,0;3.9166,5.9533,0;5.1729,5.3041,0;.4999,2.0426,0;2.6357,.9246,0;7.0786,5.9112,0;5.0543,7.1029,0;1.2948,-.4048,0;6.775,6.864,0;
Duplicates	CHEMBL111694_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p7.sdf