CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110231 (11046)

Formula C₁₆H₂₀Cl₂N₄

MW 339.27

InChIKey SRAVLTDSNYABIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.4153

PSA 33.95

MR 92.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.02009

PM7_Total_Energy_ev -3511.78486

PM7_Electronic_Energy_ev -26703.8854

PM7_Dipole_Debye 1.61024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 358.31

PM7_COSMO_Volue_cubic_ang 399.36

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 2.8609889110036963

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

SMILES c1cc(cc(c1c2nc(nn2C)N(CC3CC3)CCC)Cl)Cl

Canonical_SMILES CCCN(c1nn(c(n1)c1ccc(cc1Cl)Cl)C)CC1CC1

InChI 1/C16H20Cl2N4/c1-3-8-22(10-11-4-5-11)16-19-15(21(2)20-16)13-7-6-12(17)9-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3

InChI_3D 1S/C16H20Cl2N4/c1-3-8-22(10-11-4-5-11)16-19-15(21(2)20-16)13-7-6-12(17)9-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3

AuxInfo 1/0/N:12,13,15,9,10,2,1,16,3,14,11,5,4,6,7,8,21,22,17,18,19,20/E:(4,5)/rA:42nCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s9;s9s10;;;s11;s12;s15;d7s8;d8;s7s13s18;s8s14s16;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/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;4.9058,-2.4406,0;5.6016,-1.7223,0;4.6301,-1.4774,0;.6713,-4.5007,0;.8058,1.5908,0;2.8895,-1.6582,0;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;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;5.1992,-2.8454,0;4.4562,-2.6594,0;5.806,-1.266,0;6.0155,-2.0027,0;4.6659,-.9787,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.0304,-2.4707,0;1.9435,-2.8785,0;

Duplicates CHEMBL110231

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.sdf

Formula	C₁₆H₂₀Cl₂N₄
MW	339.27
InChIKey	SRAVLTDSNYABIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.4153
PSA	33.95
MR	92.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.02009
PM7_Total_Energy_ev	-3511.78486
PM7_Electronic_Energy_ev	-26703.8854
PM7_Dipole_Debye	1.61024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	358.31
PM7_COSMO_Volue_cubic_ang	399.36
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	2.8609889110036963
OPENEYE_Name	~{N}-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-1-methyl-~{N}-propyl-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1c2nc(nn2C)N(CC3CC3)CCC)Cl)Cl
Canonical_SMILES	CCCN(c1nn(c(n1)c1ccc(cc1Cl)Cl)C)CC1CC1
InChI	1/C16H20Cl2N4/c1-3-8-22(10-11-4-5-11)16-19-15(21(2)20-16)13-7-6-12(17)9-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3
InChI_3D	1S/C16H20Cl2N4/c1-3-8-22(10-11-4-5-11)16-19-15(21(2)20-16)13-7-6-12(17)9-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3
AuxInfo	1/0/N:12,13,15,9,10,2,1,16,3,14,11,5,4,6,7,8,21,22,17,18,19,20/E:(4,5)/rA:42nCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s9;s9s10;;;s11;s12;s15;d7s8;d8;s7s13s18;s8s14s16;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/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;4.9058,-2.4406,0;5.6016,-1.7223,0;4.6301,-1.4774,0;.6713,-4.5007,0;.8058,1.5908,0;2.8895,-1.6582,0;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;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;5.1992,-2.8454,0;4.4562,-2.6594,0;5.806,-1.266,0;6.0155,-2.0027,0;4.6659,-.9787,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;.3058,1.59,0;1.3058,1.5916,0;.805,2.0908,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.6226,-3.3837,0;1.5357,-3.7916,0;1.0304,-2.4707,0;1.9435,-2.8785,0;
Duplicates	CHEMBL110231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110231.sdf