CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107613 (8131)

Formula C₂₁H₂₇ClN₄O

MW 386.92

InChIKey KGPJVKSLYMFIFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 4.7094

PSA 50.61

MR 115.19

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.9396

PM7_Total_Energy_ev -4249.01326

PM7_Electronic_Energy_ev -32714.71614

PM7_Dipole_Debye 2.96531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 435.9

PM7_COSMO_Volue_cubic_ang 473.15

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.198017013052845

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

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

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

InChI 1/C21H27ClN4O/c1-2-12-23-16-18-3-5-19(6-4-18)27-15-11-17-9-13-26(14-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3

InChI_3D 1S/C21H27ClN4O/c1-2-12-23-16-18-3-5-19(6-4-18)27-15-11-17-9-13-26(14-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3/b23-16+

AuxInfo 1/0/N:17,19,1,2,3,4,6,5,12,13,18,20,14,15,21,11,16,7,8,10,9,27,24,23,22,25,26/E:(3,4)(5,6)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s19;s18;d9;d10s22;w11s20;s9s14s15;s8s21;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:-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;-8.044,-5.5125,0;-4.3342,2.1956,0;-7.7038,-4.5722,0;-7.3635,-3.6318,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-7.0233,-2.6915,0;-.8675,1.5026,0;-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;-8.1598,-2.0145,0;-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;-7.5738,-5.6827,0;-8.5141,-5.3424,0;-8.2141,-5.9827,0;-4.422,2.6878,0;-4.2465,1.7033,0;-8.1739,-4.4021,0;-7.2336,-4.7423,0;-7.8337,-3.4617,0;-6.8934,-3.802,0;-5.4065,2.5123,0;-5.2309,1.5278,0;

Duplicates CHEMBL107613

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.sdf

Formula	C₂₁H₂₇ClN₄O
MW	386.92
InChIKey	KGPJVKSLYMFIFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	4.7094
PSA	50.61
MR	115.19
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.9396
PM7_Total_Energy_ev	-4249.01326
PM7_Electronic_Energy_ev	-32714.71614
PM7_Dipole_Debye	2.96531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	435.9
PM7_COSMO_Volue_cubic_ang	473.15
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.198017013052845
OPENEYE_Name	(~{E})-1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]-~{N}-propyl-methanimine
SMILES	c1cc(ccc1C=NCCC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CCC/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C21H27ClN4O/c1-2-12-23-16-18-3-5-19(6-4-18)27-15-11-17-9-13-26(14-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3
InChI_3D	1S/C21H27ClN4O/c1-2-12-23-16-18-3-5-19(6-4-18)27-15-11-17-9-13-26(14-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3/b23-16+
AuxInfo	1/0/N:17,19,1,2,3,4,6,5,12,13,18,20,14,15,21,11,16,7,8,10,9,27,24,23,22,25,26/E:(3,4)(5,6)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s19;s18;d9;d10s22;w11s20;s9s14s15;s8s21;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:-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;-8.044,-5.5125,0;-4.3342,2.1956,0;-7.7038,-4.5722,0;-7.3635,-3.6318,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-7.0233,-2.6915,0;-.8675,1.5026,0;-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;-8.1598,-2.0145,0;-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;-7.5738,-5.6827,0;-8.5141,-5.3424,0;-8.2141,-5.9827,0;-4.422,2.6878,0;-4.2465,1.7033,0;-8.1739,-4.4021,0;-7.2336,-4.7423,0;-7.8337,-3.4617,0;-6.8934,-3.802,0;-5.4065,2.5123,0;-5.2309,1.5278,0;
Duplicates	CHEMBL107613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107613.sdf