CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100636_p0_t1 (676)

Formula C₂₂H₂₅Cl₂N₄O₂

MW 448.37

InChIKey IBZJAXSAZUPUBI-BPTQJTMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.0404

PSA 75.21

MR 123.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.92351

PM7_Total_Energy_ev -4901.37442

PM7_Electronic_Energy_ev -45090.14859

PM7_Dipole_Debye 11.91235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.052

PM7_LUMO_Energy_ev -3.9

PM7_COSMO_Area_square_ang 403.43

PM7_COSMO_Volue_cubic_ang 522.9

PM7_Electron_Affinity_ev 3.9

PM7_Ionization_Energy_ev 12.052

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -7.976

PM7_Electronigativity_ev 7.976

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 7.803799803729146

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]-1,4-dihydro-1,2,4-triazol-5-one

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3n[nH]c(=O)[nH]3)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(=O)[nH]1)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/h25,27-28H/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:20,1,2,3,15,4,5,16,17,6,7,8,21,22,9,10,11,12,19,13,18,14,29,30,24,23,25,26,27,28/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;d13;s13s14;s14s23;s17s18s21;d14;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;s24;s25;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;-1.5302,5.0855,0;-2.7706,4.0405,0;-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;-3.0348,3.616,0;-2.4209,6.1141,0;.3221,2.3928,0;

Duplicates CHEMBL100636_p0_t1;CHEMBL100636_p7_t1;CHEMBL418800_p0_t1;CHEMBL418800_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.sdf

Formula	C₂₂H₂₅Cl₂N₄O₂
MW	448.37
InChIKey	IBZJAXSAZUPUBI-BPTQJTMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.0404
PSA	75.21
MR	123.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.92351
PM7_Total_Energy_ev	-4901.37442
PM7_Electronic_Energy_ev	-45090.14859
PM7_Dipole_Debye	11.91235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.052
PM7_LUMO_Energy_ev	-3.9
PM7_COSMO_Area_square_ang	403.43
PM7_COSMO_Volue_cubic_ang	522.9
PM7_Electron_Affinity_ev	3.9
PM7_Ionization_Energy_ev	12.052
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-7.976
PM7_Electronigativity_ev	7.976
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	7.803799803729146
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]-1,4-dihydro-1,2,4-triazol-5-one
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3n[nH]c(=O)[nH]3)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(=O)[nH]1)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/h25,27-28H/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:20,1,2,3,15,4,5,16,17,6,7,8,21,22,9,10,11,12,19,13,18,14,29,30,24,23,25,26,27,28/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;d13;s13s14;s14s23;s17s18s21;d14;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;s24;s25;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;-1.5302,5.0855,0;-2.7706,4.0405,0;-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;-3.0348,3.616,0;-2.4209,6.1141,0;.3221,2.3928,0;
Duplicates	CHEMBL100636_p0_t1;CHEMBL100636_p7_t1;CHEMBL418800_p0_t1;CHEMBL418800_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100636_p0_t1.sdf