CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108250_t1 (8820)

Formula C₁₉H₂₄ClN₅O

MW 373.88

InChIKey ZHUBXIICUKQYJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4625

PSA 62.97

MR 106.747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.05491

PM7_Total_Energy_ev -4148.20899

PM7_Electronic_Energy_ev -31083.23521

PM7_Dipole_Debye 4.58772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 414.5

PM7_COSMO_Volue_cubic_ang 449.75

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.1898212481051034

OPENEYE_Name (~{E})-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methyl-methyl-diazene

SMILES c1cc(ccc1CN=NC)OCCC2CCN(CC2)c3ccc(nn3)Cl

Canonical_SMILES C/N=N/Cc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl

InChI 1/C19H24ClN5O/c1-21-22-14-16-2-4-17(5-3-16)26-13-10-15-8-11-25(12-9-15)19-7-6-18(20)23-24-19/h2-7,15H,8-14H2,1H3

InChI_3D 1S/C19H24ClN5O/c1-21-22-14-16-2-4-17(5-3-16)26-13-10-15-8-11-25(12-9-15)19-7-6-18(20)23-24-19/h2-7,15H,8-14H2,1H3/b22-21+

AuxInfo 1/0/N:17,1,2,3,4,6,5,12,13,18,14,15,19,11,16,7,8,10,9,26,24,22,21,20,23,25/E:(2,3)(4,5)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s18;d9;d10s20;s11;s9s14s15;s17w22;s8s19;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-6.3424,-.8137,0;-7.9739,-.2234,0;-6.0004,.1316,0;-7.6319,.7219,0;;.8674,-.4976,0;-7.3274,-.9863,0;-6.6434,.9041,0;0,1.0051,0;1.7348,0,0;-7.6676,-1.9267,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-7.7038,-4.5722,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-8.0078,-2.867,0;-.8675,1.5026,0;-7.3635,-3.6318,0;-6.3032,1.8445,0;2.6001,-.5012,0;-6.0208,-1.1965,0;-8.466,-.3119,0;-5.5079,.2179,0;-7.9551,1.1033,0;-.4327,-.2506,0;.8674,-.9976,0;-7.1974,-2.0968,0;-8.1378,-1.7566,0;-2.0715,3.3892,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-2.7842,2.9719,0;-7.2336,-4.7423,0;-8.1739,-4.4021,0;-7.8739,-5.0424,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;

Duplicates CHEMBL108250_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.sdf

Formula	C₁₉H₂₄ClN₅O
MW	373.88
InChIKey	ZHUBXIICUKQYJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4625
PSA	62.97
MR	106.747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.05491
PM7_Total_Energy_ev	-4148.20899
PM7_Electronic_Energy_ev	-31083.23521
PM7_Dipole_Debye	4.58772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	414.5
PM7_COSMO_Volue_cubic_ang	449.75
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.1898212481051034
OPENEYE_Name	(~{E})-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methyl-methyl-diazene
SMILES	c1cc(ccc1CN=NC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	C/N=N/Cc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C19H24ClN5O/c1-21-22-14-16-2-4-17(5-3-16)26-13-10-15-8-11-25(12-9-15)19-7-6-18(20)23-24-19/h2-7,15H,8-14H2,1H3
InChI_3D	1S/C19H24ClN5O/c1-21-22-14-16-2-4-17(5-3-16)26-13-10-15-8-11-25(12-9-15)19-7-6-18(20)23-24-19/h2-7,15H,8-14H2,1H3/b22-21+
AuxInfo	1/0/N:17,1,2,3,4,6,5,12,13,18,14,15,19,11,16,7,8,10,9,26,24,22,21,20,23,25/E:(2,3)(4,5)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s18;d9;d10s20;s11;s9s14s15;s17w22;s8s19;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-6.3424,-.8137,0;-7.9739,-.2234,0;-6.0004,.1316,0;-7.6319,.7219,0;;.8674,-.4976,0;-7.3274,-.9863,0;-6.6434,.9041,0;0,1.0051,0;1.7348,0,0;-7.6676,-1.9267,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-7.7038,-4.5722,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-8.0078,-2.867,0;-.8675,1.5026,0;-7.3635,-3.6318,0;-6.3032,1.8445,0;2.6001,-.5012,0;-6.0208,-1.1965,0;-8.466,-.3119,0;-5.5079,.2179,0;-7.9551,1.1033,0;-.4327,-.2506,0;.8674,-.9976,0;-7.1974,-2.0968,0;-8.1378,-1.7566,0;-2.0715,3.3892,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-2.7842,2.9719,0;-7.2336,-4.7423,0;-8.1739,-4.4021,0;-7.8739,-5.0424,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;
Duplicates	CHEMBL108250_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t1.sdf