CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108946 (9577)

Formula C₂₁H₂₇ClN₄O₂

MW 402.92

InChIKey PMHCUBJNZXRQKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 4.641

PSA 59.84

MR 116.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.95844

PM7_Total_Energy_ev -4543.31106

PM7_Electronic_Energy_ev -34483.28767

PM7_Dipole_Debye 4.09077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 451.1

PM7_COSMO_Volue_cubic_ang 484.51

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.1799101156069365

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

SMILES c1cc(ccc1C=NOCCC)OCCC2CCN(CC2)c3ccc(nn3)Cl

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

InChI 1/C21H27ClN4O2/c1-2-14-28-23-16-18-3-5-19(6-4-18)27-15-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3

InChI_3D 1S/C21H27ClN4O2/c1-2-14-28-23-16-18-3-5-19(6-4-18)27-15-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3/b23-16+

AuxInfo 1/0/N:17,19,1,2,3,4,6,5,12,13,18,14,15,21,20,11,16,7,8,10,9,28,24,23,22,25,26,27/E:(3,4)(5,6)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s18;s19;d9;d10s22;w11;s9s14s15;s8s20;s21s24;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;-13.4691,4.9743,0;-4.3342,2.1956,0;-12.4846,5.1498,0;-5.3187,2.02,0;-11.5001,5.3254,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-6.3032,1.8445,0;-10.5157,5.5009,0;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;-8.7168,5.3818,0;-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;-13.3813,4.4821,0;-13.5568,5.4665,0;-13.9613,4.8865,0;-4.2465,1.7033,0;-4.422,2.6878,0;-12.5724,5.6421,0;-12.3968,4.6576,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-11.5879,5.8176,0;-11.4124,4.8332,0;

Duplicates CHEMBL108946

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.sdf

Formula	C₂₁H₂₇ClN₄O₂
MW	402.92
InChIKey	PMHCUBJNZXRQKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	4.641
PSA	59.84
MR	116.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.95844
PM7_Total_Energy_ev	-4543.31106
PM7_Electronic_Energy_ev	-34483.28767
PM7_Dipole_Debye	4.09077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	451.1
PM7_COSMO_Volue_cubic_ang	484.51
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.1799101156069365
OPENEYE_Name	(~{E})-1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]-~{N}-propoxy-methanimine
SMILES	c1cc(ccc1C=NOCCC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CCCO/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C21H27ClN4O2/c1-2-14-28-23-16-18-3-5-19(6-4-18)27-15-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3
InChI_3D	1S/C21H27ClN4O2/c1-2-14-28-23-16-18-3-5-19(6-4-18)27-15-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3/b23-16+
AuxInfo	1/0/N:17,19,1,2,3,4,6,5,12,13,18,14,15,21,20,11,16,7,8,10,9,28,24,23,22,25,26,27/E:(3,4)(5,6)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s18;s19;d9;d10s22;w11;s9s14s15;s8s20;s21s24;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;-13.4691,4.9743,0;-4.3342,2.1956,0;-12.4846,5.1498,0;-5.3187,2.02,0;-11.5001,5.3254,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-6.3032,1.8445,0;-10.5157,5.5009,0;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;-8.7168,5.3818,0;-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;-13.3813,4.4821,0;-13.5568,5.4665,0;-13.9613,4.8865,0;-4.2465,1.7033,0;-4.422,2.6878,0;-12.5724,5.6421,0;-12.3968,4.6576,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-11.5879,5.8176,0;-11.4124,4.8332,0;
Duplicates	CHEMBL108946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108946.sdf