CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108158 (8724)

Formula C₁₆H₂₂Cl₂N₄O

MW 357.28

InChIKey COHZPGURAPFWQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 3.8706

PSA 54.18

MR 96.1438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.01666

PM7_Total_Energy_ev -3835.0963

PM7_Electronic_Energy_ev -30049.32339

PM7_Dipole_Debye 3.69748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.957

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 370.91

PM7_COSMO_Volue_cubic_ang 423.38

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 7.957

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.6114497647384445

OPENEYE_Name 2-[5-(2,4-dichlorophenyl)-3-(dipropylamino)-1,2,4-triazol-1-yl]ethanol

SMILES c1cc(cc(c1c2nc(nn2CCO)N(CCC)CCC)Cl)Cl

Canonical_SMILES OCCn1nc(nc1c1ccc(cc1Cl)Cl)N(CCC)CCC

InChI 1/C16H22Cl2N4O/c1-3-7-21(8-4-2)16-19-15(22(20-16)9-10-23)13-6-5-12(17)11-14(13)18/h5-6,11,23H,3-4,7-10H2,1-2H3

InChI_3D 1S/C16H22Cl2N4O/c1-3-7-21(8-4-2)16-19-15(22(20-16)9-10-23)13-6-5-12(17)11-14(13)18/h5-6,11,23H,3-4,7-10H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,2,1,14,15,13,16,3,5,4,6,7,8,22,23,17,18,20,19,21/E:(1,2)(3,4)(7,8)/rA:45nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s9;s10;;s11;s12;s13;d7s8;d8;s7s13s18;s8s14s15;s16;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.8788,-1.4515,0;.6713,-4.5007,0;3.8841,-1.5549,0;1.0791,-3.5876,0;.8058,1.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;.8042,2.5908,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;.8027,3.5908,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.8271,-.9542,0;4.9304,-1.9489,0;5.3761,-1.3999,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;3.9358,-2.0522,0;3.8324,-1.0575,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.3058,1.5916,0;.3058,1.59,0;2.9411,-2.1555,0;2.8378,-1.1609,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.3042,2.59,0;1.3042,2.5916,0;.3693,3.8401,0;

Duplicates CHEMBL108158

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.sdf

Formula	C₁₆H₂₂Cl₂N₄O
MW	357.28
InChIKey	COHZPGURAPFWQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	3.8706
PSA	54.18
MR	96.1438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.01666
PM7_Total_Energy_ev	-3835.0963
PM7_Electronic_Energy_ev	-30049.32339
PM7_Dipole_Debye	3.69748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.957
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	370.91
PM7_COSMO_Volue_cubic_ang	423.38
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	7.957
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.6114497647384445
OPENEYE_Name	2-[5-(2,4-dichlorophenyl)-3-(dipropylamino)-1,2,4-triazol-1-yl]ethanol
SMILES	c1cc(cc(c1c2nc(nn2CCO)N(CCC)CCC)Cl)Cl
Canonical_SMILES	OCCn1nc(nc1c1ccc(cc1Cl)Cl)N(CCC)CCC
InChI	1/C16H22Cl2N4O/c1-3-7-21(8-4-2)16-19-15(22(20-16)9-10-23)13-6-5-12(17)11-14(13)18/h5-6,11,23H,3-4,7-10H2,1-2H3
InChI_3D	1S/C16H22Cl2N4O/c1-3-7-21(8-4-2)16-19-15(22(20-16)9-10-23)13-6-5-12(17)11-14(13)18/h5-6,11,23H,3-4,7-10H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,2,1,14,15,13,16,3,5,4,6,7,8,22,23,17,18,20,19,21/E:(1,2)(3,4)(7,8)/rA:45nCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s9;s10;;s11;s12;s13;d7s8;d8;s7s13s18;s8s14s15;s16;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.8788,-1.4515,0;.6713,-4.5007,0;3.8841,-1.5549,0;1.0791,-3.5876,0;.8058,1.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;.8042,2.5908,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;.8027,3.5908,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.8271,-.9542,0;4.9304,-1.9489,0;5.3761,-1.3999,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;3.9358,-2.0522,0;3.8324,-1.0575,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.3058,1.5916,0;.3058,1.59,0;2.9411,-2.1555,0;2.8378,-1.1609,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.3042,2.59,0;1.3042,2.5916,0;.3693,3.8401,0;
Duplicates	CHEMBL108158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108158.sdf