CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104322_p0_t0 (4481)

Formula C₂₂H₂₆Cl₂N₄O

MW 433.38

InChIKey OMTMSMIIXGDMJB-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.9161

PSA 61.28

MR 122.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.16479

PM7_Total_Energy_ev -4626.81865

PM7_Electronic_Energy_ev -37801.95658

PM7_Dipole_Debye 1.97389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 453.18

PM7_COSMO_Volue_cubic_ang 518.07

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.2475815072153926

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-ol

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCCCN(CC)CC)Cl

Canonical_SMILES CCN(CCCCNc1ncc2c(c1)nc(c(c2)c1c(Cl)cccc1Cl)O)CC

InChI 1/C22H26Cl2N4O/c1-3-28(4-2)11-6-5-10-25-20-13-19-15(14-26-20)12-16(22(29)27-19)21-17(23)8-7-9-18(21)24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,25,26)(H,27,29)/f/h25,29H

InChI_3D 1S/C22H26Cl2N4O/c1-3-28(4-2)11-6-5-10-25-20-13-19-15(14-26-20)12-16(22(29)27-19)21-17(23)8-7-9-18(21)24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,25,26)(H,27,29)

AuxInfo 1/1/N:15,16,19,20,17,18,1,2,3,21,22,4,5,6,7,8,11,12,10,13,9,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s4;s8;s5s7;s2d9;d3s9;d5;d8;;;;s17;s15;s16;s17;s18;d6s13;d10s14;s13s21;s19s20s22;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-.8766,-.498,0;-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;.0043,1.0087,0;-8.6648,-2.9992,0;-10.4057,-.0043,0;-6.0771,.5085,0;-6.9416,.0059,0;-8.6677,-1.9992,0;-9.5382,-.5017,0;-5.2125,1.0111,0;-7.8062,-.4966,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-8.6707,-.9992,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-8.1648,-2.9977,0;-9.1648,-3.0007,0;-8.6633,-3.4992,0;-10.6544,-.4381,0;-10.157,.4294,0;-10.8395,.2444,0;-5.8258,.0762,0;-6.3284,.9408,0;-6.6903,-.4263,0;-7.1929,.4382,0;-9.1677,-2.0007,0;-8.1677,-1.9977,0;-9.2895,-.068,0;-9.7869,-.9355,0;-4.9613,.5788,0;-5.4638,1.4433,0;-7.5549,-.9289,0;-8.0574,-.0643,0;-4.3495,2.0136,0;.8756,2.0041,0;

Duplicates CHEMBL104322_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.sdf

Formula	C₂₂H₂₆Cl₂N₄O
MW	433.38
InChIKey	OMTMSMIIXGDMJB-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.9161
PSA	61.28
MR	122.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.16479
PM7_Total_Energy_ev	-4626.81865
PM7_Electronic_Energy_ev	-37801.95658
PM7_Dipole_Debye	1.97389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	453.18
PM7_COSMO_Volue_cubic_ang	518.07
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.2475815072153926
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[4-(diethylamino)butylamino]-1,6-naphthyridin-2-ol
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCCCNc1ncc2c(c1)nc(c(c2)c1c(Cl)cccc1Cl)O)CC
InChI	1/C22H26Cl2N4O/c1-3-28(4-2)11-6-5-10-25-20-13-19-15(14-26-20)12-16(22(29)27-19)21-17(23)8-7-9-18(21)24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,25,26)(H,27,29)/f/h25,29H
InChI_3D	1S/C22H26Cl2N4O/c1-3-28(4-2)11-6-5-10-25-20-13-19-15(14-26-20)12-16(22(29)27-19)21-17(23)8-7-9-18(21)24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,25,26)(H,27,29)
AuxInfo	1/1/N:15,16,19,20,17,18,1,2,3,21,22,4,5,6,7,8,11,12,10,13,9,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s4;s8;s5s7;s2d9;d3s9;d5;d8;;;;s17;s15;s16;s17;s18;d6s13;d10s14;s13s21;s19s20s22;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-.8766,-.498,0;-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;.0043,1.0087,0;-8.6648,-2.9992,0;-10.4057,-.0043,0;-6.0771,.5085,0;-6.9416,.0059,0;-8.6677,-1.9992,0;-9.5382,-.5017,0;-5.2125,1.0111,0;-7.8062,-.4966,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-8.6707,-.9992,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-8.1648,-2.9977,0;-9.1648,-3.0007,0;-8.6633,-3.4992,0;-10.6544,-.4381,0;-10.157,.4294,0;-10.8395,.2444,0;-5.8258,.0762,0;-6.3284,.9408,0;-6.6903,-.4263,0;-7.1929,.4382,0;-9.1677,-2.0007,0;-8.1677,-1.9977,0;-9.2895,-.068,0;-9.7869,-.9355,0;-4.9613,.5788,0;-5.4638,1.4433,0;-7.5549,-.9289,0;-8.0574,-.0643,0;-4.3495,2.0136,0;.8756,2.0041,0;
Duplicates	CHEMBL104322_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t0.sdf