CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106295_p7 (6617)

Formula C₂₂H₂₅Cl₂N₄O₂

MW 448.37

InChIKey CYFCBAYGOYPBEA-JLAOIPMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.2666

PSA 60.59

MR 127.613

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.60019

PM7_Total_Energy_ev -4902.53571

PM7_Electronic_Energy_ev -43746.15866

PM7_Dipole_Debye 19.55749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.58

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 413.7

PM7_COSMO_Volue_cubic_ang 512.29

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.58

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -7.638

PM7_Electronigativity_ev 7.638

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 7.399675799086758

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-(3-morpholin-4-ium-4-ylpropylamino)-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCC[NH+]4CCOCC4)Cl

Canonical_SMILES Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)NCCC[NH+]1CCOCC1)Cl

InChI 1/C22H24Cl2N4O2/c1-27-19-13-20(25-6-3-7-28-8-10-30-11-9-28)26-14-15(19)12-16(22(27)29)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)/p+1/fC22H25Cl2N4O2/h25,28H/q+1

InChI_3D 1S/C22H24Cl2N4O2/c1-27-19-13-20(25-6-3-7-28-8-10-30-11-9-28)26-14-15(19)12-16(22(27)29)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:19,1,20,2,3,22,21,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,29,30,26,23,24,25,27,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;s20;s20;s5d11;s8s14s19;s15s16s21;s11s22;d14;s17s18;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.0921,-1.644,0;-8.7976,.0658,0;-10.0827,-1.4733,0;-9.7882,.2365,0;-.8651,2.5198,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-3.4805,.0073,0;-.868,1.5198,0;-8.4546,-.8735,0;-4.348,1.5136,0;.873,1.5041,0;-10.4358,-.5322,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.6577,-1.8914,0;-9.2608,-2.1147,0;-8.799,.5658,0;-8.3053,.1536,0;-10.0798,-1.9733,0;-10.5744,-1.564,0;-10.2212,.4865,0;-9.6181,.7067,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.3284,.9408,0;-5.8258,.0762,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;-8.1313,-1.255,0;

Duplicates CHEMBL106295_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.sdf

Formula	C₂₂H₂₅Cl₂N₄O₂
MW	448.37
InChIKey	CYFCBAYGOYPBEA-JLAOIPMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.2666
PSA	60.59
MR	127.613
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.60019
PM7_Total_Energy_ev	-4902.53571
PM7_Electronic_Energy_ev	-43746.15866
PM7_Dipole_Debye	19.55749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.58
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	413.7
PM7_COSMO_Volue_cubic_ang	512.29
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.58
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-7.638
PM7_Electronigativity_ev	7.638
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	7.399675799086758
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-(3-morpholin-4-ium-4-ylpropylamino)-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NCCC[NH+]4CCOCC4)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(cc2n(c1=O)C)NCCC[NH+]1CCOCC1)Cl
InChI	1/C22H24Cl2N4O2/c1-27-19-13-20(25-6-3-7-28-8-10-30-11-9-28)26-14-15(19)12-16(22(27)29)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)/p+1/fC22H25Cl2N4O2/h25,28H/q+1
InChI_3D	1S/C22H24Cl2N4O2/c1-27-19-13-20(25-6-3-7-28-8-10-30-11-9-28)26-14-15(19)12-16(22(27)29)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:19,1,20,2,3,22,21,15,16,17,18,12,4,5,6,13,9,10,8,11,7,14,29,30,26,23,24,25,27,28/E:(4,5)(8,9)(10,11)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s15;s16;;;s20;s20;s5d11;s8s14s19;s15s16s21;s11s22;d14;s17s18;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.0921,-1.644,0;-8.7976,.0658,0;-10.0827,-1.4733,0;-9.7882,.2365,0;-.8651,2.5198,0;-6.0771,.5085,0;-6.9416,.0059,0;-5.2125,1.0111,0;-3.4805,.0073,0;-.868,1.5198,0;-8.4546,-.8735,0;-4.348,1.5136,0;.873,1.5041,0;-10.4358,-.5322,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-8.6577,-1.8914,0;-9.2608,-2.1147,0;-8.799,.5658,0;-8.3053,.1536,0;-10.0798,-1.9733,0;-10.5744,-1.564,0;-10.2212,.4865,0;-9.6181,.7067,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.3284,.9408,0;-5.8258,.0762,0;-6.6903,-.4263,0;-7.1929,.4382,0;-5.4638,1.4433,0;-4.9613,.5788,0;-4.3495,2.0136,0;-8.1313,-1.255,0;
Duplicates	CHEMBL106295_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106295_p7.sdf