CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106874 (7295)

Formula C₁₉H₂₀Cl₂N₄O

MW 391.3

InChIKey KKDQBIHXWZUSBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.3456

PSA 43.18

MR 107.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.423

PM7_Total_Energy_ev -4175.53214

PM7_Electronic_Energy_ev -34512.3128

PM7_Dipole_Debye 1.83338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 382.03

PM7_COSMO_Volue_cubic_ang 453.36

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 2.909910125588697

OPENEYE_Name 5-(2,4-dichlorophenyl)-~{N}-(2-methoxyphenyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine

SMILES c1ccc(c(c1)N(c2nc(n(n2)C)c3ccc(cc3Cl)Cl)CCC)OC

Canonical_SMILES CCCN(c1ccccc1OC)c1nn(c(n1)c1ccc(cc1Cl)Cl)C

InChI 1/C19H20Cl2N4O/c1-4-11-25(16-7-5-6-8-17(16)26-3)19-22-18(24(2)23-19)14-10-9-13(20)12-15(14)21/h5-10,12H,4,11H2,1-3H3

InChI_3D 1S/C19H20Cl2N4O/c1-4-11-25(16-7-5-6-8-17(16)26-3)19-22-18(24(2)23-19)14-10-9-13(20)12-15(14)21/h5-10,12H,4,11H2,1-3H3

AuxInfo 1/0/N:15,16,17,18,1,2,4,5,6,3,19,7,11,8,12,9,10,13,14,25,26,20,21,22,23,24/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;s8;;;;;s15;s18;d13s14;d14;s13s16s21;s9s14s19;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.2914,-.6358,0;4.8829,-1.4421,0;-1.1577,1.2924,0;3.2967,-.7392,0;4.4757,-2.3611,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;2.8895,-1.6582,0;3.4769,-2.4738,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;.6713,-4.5007,0;.8058,1.5908,0;3.6609,-4.1961,0;1.0791,-3.5876,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;3.0717,-3.3881,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;4.494,-.1787,0;5.38,-1.3883,0;-.7857,1.6265,0;3.0027,-.3348,0;4.7715,-2.7642,0;-2.2116,2.0904,0;-3.0226,-.3803,0;.2148,-4.2968,0;1.1278,-4.7046,0;.4674,-4.9572,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;4.0649,-3.9015,0;3.2569,-4.4907,0;3.9555,-4.6001,0;1.5357,-3.7916,0;.6226,-3.3837,0;1.9435,-2.8785,0;1.0304,-2.4707,0;

Duplicates CHEMBL106874

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.sdf

Formula	C₁₉H₂₀Cl₂N₄O
MW	391.3
InChIKey	KKDQBIHXWZUSBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.3456
PSA	43.18
MR	107.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.423
PM7_Total_Energy_ev	-4175.53214
PM7_Electronic_Energy_ev	-34512.3128
PM7_Dipole_Debye	1.83338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	382.03
PM7_COSMO_Volue_cubic_ang	453.36
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	2.909910125588697
OPENEYE_Name	5-(2,4-dichlorophenyl)-~{N}-(2-methoxyphenyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1ccc(c(c1)N(c2nc(n(n2)C)c3ccc(cc3Cl)Cl)CCC)OC
Canonical_SMILES	CCCN(c1ccccc1OC)c1nn(c(n1)c1ccc(cc1Cl)Cl)C
InChI	1/C19H20Cl2N4O/c1-4-11-25(16-7-5-6-8-17(16)26-3)19-22-18(24(2)23-19)14-10-9-13(20)12-15(14)21/h5-10,12H,4,11H2,1-3H3
InChI_3D	1S/C19H20Cl2N4O/c1-4-11-25(16-7-5-6-8-17(16)26-3)19-22-18(24(2)23-19)14-10-9-13(20)12-15(14)21/h5-10,12H,4,11H2,1-3H3
AuxInfo	1/0/N:15,16,17,18,1,2,4,5,6,3,19,7,11,8,12,9,10,13,14,25,26,20,21,22,23,24/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;s8;;;;;s15;s18;d13s14;d14;s13s16s21;s9s14s19;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.2914,-.6358,0;4.8829,-1.4421,0;-1.1577,1.2924,0;3.2967,-.7392,0;4.4757,-2.3611,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;2.8895,-1.6582,0;3.4769,-2.4738,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;.6713,-4.5007,0;.8058,1.5908,0;3.6609,-4.1961,0;1.0791,-3.5876,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;3.0717,-3.3881,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;4.494,-.1787,0;5.38,-1.3883,0;-.7857,1.6265,0;3.0027,-.3348,0;4.7715,-2.7642,0;-2.2116,2.0904,0;-3.0226,-.3803,0;.2148,-4.2968,0;1.1278,-4.7046,0;.4674,-4.9572,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;4.0649,-3.9015,0;3.2569,-4.4907,0;3.9555,-4.6001,0;1.5357,-3.7916,0;.6226,-3.3837,0;1.9435,-2.8785,0;1.0304,-2.4707,0;
Duplicates	CHEMBL106874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106874.sdf