CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100636_p7_t0 (677)

Formula C₂₂H₂₅Cl₂N₄O₂

MW 448.37

InChIKey IBZJAXSAZUPUBI-GSCNCASUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.4527

PSA 75.47

MR 122.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.99787

PM7_Total_Energy_ev -4900.98038

PM7_Electronic_Energy_ev -45480.65306

PM7_Dipole_Debye 14.07104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.893

PM7_LUMO_Energy_ev -3.485

PM7_COSMO_Area_square_ang 402.47

PM7_COSMO_Volue_cubic_ang 523.1

PM7_Electron_Affinity_ev 3.485

PM7_Ionization_Energy_ev 11.893

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 7.031484419600381

OPENEYE_Name 3-[[(1~{R},2~{S},3~{S})-3-[(1~{R})-1-(3,5-dichlorophenyl)ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]-1~{H}-1,2,4-triazol-5-ol

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3nc([nH]n3)O)OC(c4cc(cc(c4)Cl)Cl)C

Canonical_SMILES Clc1cc(cc(c1)Cl)[C@H](O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1n[nH]c(n1)O)C

InChI 1/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/p+1/fC22H25Cl2N4O2/h27-29H/q+1

InChI_3D 1S/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/p+1/t14-,19+,21+/m1/s1

AuxInfo 1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,22,9,10,11,12,19,13,18,14,29,30,23,24,25,26,27,28/E:(3,4)(6,7)(10,11)(17,18)(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s15;s15;s9;s16s18;;s13;s10s20;s13d14;d13;s14s24;s17s18s21;s14;s19s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s27;s26;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-1.7718,4.1135,0;-3.1457,4.9674,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;-1.1275,3.3488,0;2.8375,.8429,0;-2.7706,4.0405,0;-1.5302,5.0855,0;-2.3837,5.6155,0;0,2.0104,0;-4.1169,5.2059,0;1.8525,.6702,0;6.8299,-.2208,0;6.2408,3.2057,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7511,1.3354,0;-2.4209,6.1141,0;-4.4629,4.845,0;.3221,2.3928,0;

Duplicates CHEMBL100636_p7_t0;CHEMBL418800_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.sdf

Formula	C₂₂H₂₅Cl₂N₄O₂
MW	448.37
InChIKey	IBZJAXSAZUPUBI-GSCNCASUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.4527
PSA	75.47
MR	122.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.99787
PM7_Total_Energy_ev	-4900.98038
PM7_Electronic_Energy_ev	-45480.65306
PM7_Dipole_Debye	14.07104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.893
PM7_LUMO_Energy_ev	-3.485
PM7_COSMO_Area_square_ang	402.47
PM7_COSMO_Volue_cubic_ang	523.1
PM7_Electron_Affinity_ev	3.485
PM7_Ionization_Energy_ev	11.893
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	7.031484419600381
OPENEYE_Name	3-[[(1~{R},2~{S},3~{S})-3-[(1~{R})-1-(3,5-dichlorophenyl)ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]-1~{H}-1,2,4-triazol-5-ol
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3nc([nH]n3)O)OC(c4cc(cc(c4)Cl)Cl)C
Canonical_SMILES	Clc1cc(cc(c1)Cl)[C@H](O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1n[nH]c(n1)O)C
InChI	1/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/p+1/fC22H25Cl2N4O2/h27-29H/q+1
InChI_3D	1S/C22H24Cl2N4O2/c1-14(16-10-17(23)12-18(24)11-16)30-19-8-5-9-28(13-20-25-22(29)27-26-20)21(19)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19,21H,5,8-9,13H2,1H3,(H2,25,26,27,29)/p+1/t14-,19+,21+/m1/s1
AuxInfo	1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,22,9,10,11,12,19,13,18,14,29,30,23,24,25,26,27,28/E:(3,4)(6,7)(10,11)(17,18)(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s15;s15;s9;s16s18;;s13;s10s20;s13d14;d13;s14s24;s17s18s21;s14;s19s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s27;s26;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-1.7718,4.1135,0;-3.1457,4.9674,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;-1.1275,3.3488,0;2.8375,.8429,0;-2.7706,4.0405,0;-1.5302,5.0855,0;-2.3837,5.6155,0;0,2.0104,0;-4.1169,5.2059,0;1.8525,.6702,0;6.8299,-.2208,0;6.2408,3.2057,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7511,1.3354,0;-2.4209,6.1141,0;-4.4629,4.845,0;.3221,2.3928,0;
Duplicates	CHEMBL100636_p7_t0;CHEMBL418800_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p7_t0.sdf