CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110571 (11430)

Formula C₂₀H₂₄ClN₃O₂

MW 373.88

InChIKey ILSBPTPRHHVEAI-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.4732

PSA 55.32

MR 107.12

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.54154

PM7_Total_Energy_ev -4195.33264

PM7_Electronic_Energy_ev -31360.85875

PM7_Dipole_Debye 3.44062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 407.25

PM7_COSMO_Volue_cubic_ang 446.74

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.2682499372962126

OPENEYE_Name 1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one

SMILES c1cc(ccc1C(=O)CC)OCCC2CCN(CC2)c3ccc(nn3)Cl

Canonical_SMILES CCC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl

InChI 1/C20H24ClN3O2/c1-2-18(25)16-3-5-17(6-4-16)26-14-11-15-9-12-24(13-10-15)20-8-7-19(21)22-23-20/h3-8,15H,2,9-14H2,1H3

InChI_3D 1S/C20H24ClN3O2/c1-2-18(25)16-3-5-17(6-4-16)26-14-11-15-9-12-24(13-10-15)20-8-7-19(21)22-23-20/h3-8,15H,2,9-14H2,1H3

AuxInfo 1/0/N:17,18,1,2,3,4,6,5,12,13,19,14,15,20,16,7,8,11,10,9,26,22,21,23,24,25/E:(3,4)(5,6)(9,10)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s11s17;s16;s19;d9;d10s21;s9s14s15;d11;s8s20;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-7.2587,4.3253,0;-8.5856,3.2075,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-6.9475,2.6093,0;0,1.0051,0;1.7348,0,0;-8.8869,4.9117,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-10.8559,4.5606,0;-9.8714,4.7361,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-8.5467,5.852,0;-6.3032,1.8445,0;2.6001,-.5012,0;-7.0893,4.7957,0;-9.078,3.1204,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-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;-10.7681,4.0683,0;-10.9436,5.0528,0;-11.3481,4.4728,0;-9.7836,4.2439,0;-9.9592,5.2284,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;

Duplicates CHEMBL110571

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.sdf

Formula	C₂₀H₂₄ClN₃O₂
MW	373.88
InChIKey	ILSBPTPRHHVEAI-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.4732
PSA	55.32
MR	107.12
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.54154
PM7_Total_Energy_ev	-4195.33264
PM7_Electronic_Energy_ev	-31360.85875
PM7_Dipole_Debye	3.44062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	407.25
PM7_COSMO_Volue_cubic_ang	446.74
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.2682499372962126
OPENEYE_Name	1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one
SMILES	c1cc(ccc1C(=O)CC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CCC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C20H24ClN3O2/c1-2-18(25)16-3-5-17(6-4-16)26-14-11-15-9-12-24(13-10-15)20-8-7-19(21)22-23-20/h3-8,15H,2,9-14H2,1H3
InChI_3D	1S/C20H24ClN3O2/c1-2-18(25)16-3-5-17(6-4-16)26-14-11-15-9-12-24(13-10-15)20-8-7-19(21)22-23-20/h3-8,15H,2,9-14H2,1H3
AuxInfo	1/0/N:17,18,1,2,3,4,6,5,12,13,19,14,15,20,16,7,8,11,10,9,26,22,21,23,24,25/E:(3,4)(5,6)(9,10)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s11s17;s16;s19;d9;d10s21;s9s14s15;d11;s8s20;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-7.2587,4.3253,0;-8.5856,3.2075,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-6.9475,2.6093,0;0,1.0051,0;1.7348,0,0;-8.8869,4.9117,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-10.8559,4.5606,0;-9.8714,4.7361,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-8.5467,5.852,0;-6.3032,1.8445,0;2.6001,-.5012,0;-7.0893,4.7957,0;-9.078,3.1204,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-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;-10.7681,4.0683,0;-10.9436,5.0528,0;-11.3481,4.4728,0;-9.7836,4.2439,0;-9.9592,5.2284,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;
Duplicates	CHEMBL110571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110571.sdf