CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108250_t0 (8819)

Formula C₁₉H₂₄ClN₅O

MW 373.88

InChIKey DPBKFPPQSXISMH-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 3.8247

PSA 62.64

MR 108.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.62926

PM7_Total_Energy_ev -4148.27041

PM7_Electronic_Energy_ev -30988.00972

PM7_Dipole_Debye 4.83973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 413.95

PM7_COSMO_Volue_cubic_ang 446.94

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 3.0704489305536753

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

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

Canonical_SMILES CN/N=C/c1ccc(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/h2-7,14-15,21H,8-13H2,1H3

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/h2-7,14-15,21H,8-13H2,1H3/b22-14+

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;w11;s9s14s15;s17s22;s8s19;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s24;/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;-11.5001,5.3254,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-10.5157,5.5009,0;-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;-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;-11.4124,4.8332,0;-11.5879,5.8176,0;-11.9924,5.2376,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-10.3456,5.9711,0;

Duplicates CHEMBL108250_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.sdf

Formula	C₁₉H₂₄ClN₅O
MW	373.88
InChIKey	DPBKFPPQSXISMH-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	3.8247
PSA	62.64
MR	108.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.62926
PM7_Total_Energy_ev	-4148.27041
PM7_Electronic_Energy_ev	-30988.00972
PM7_Dipole_Debye	4.83973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	413.95
PM7_COSMO_Volue_cubic_ang	446.94
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	3.0704489305536753
OPENEYE_Name	~{N}-[(~{E})-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methyleneamino]methanamine
SMILES	c1cc(ccc1C=NNC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CN/N=C/c1ccc(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/h2-7,14-15,21H,8-13H2,1H3
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/h2-7,14-15,21H,8-13H2,1H3/b22-14+
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;w11;s9s14s15;s17s22;s8s19;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s24;/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;-11.5001,5.3254,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-10.5157,5.5009,0;-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;-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;-11.4124,4.8332,0;-11.5879,5.8176,0;-11.9924,5.2376,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-10.3456,5.9711,0;
Duplicates	CHEMBL108250_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108250_t0.sdf