CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104322_p0_t1 (4482)

Formula C₂₂H₂₇Cl₂N₄O

MW 434.39

InChIKey OMTMSMIIXGDMJB-SGVOVOBCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.0867

PSA 62.22

MR 124.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.73623

PM7_Total_Energy_ev -4634.58865

PM7_Electronic_Energy_ev -37652.95953

PM7_Dipole_Debye 42.14619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 452.74

PM7_COSMO_Volue_cubic_ang 518.62

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -7.3245

PM7_Electronigativity_ev 7.3245

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 8.189329911463899

OPENEYE_Name 4-[[3-(2,6-dichlorophenyl)-2-oxo-1~{H}-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3[nH]c2=O)NCCCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCCCNc1ncc2c(c1)[nH]c(=O)c(c2)c1c(Cl)cccc1Cl)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)/p+1/fC22H27Cl2N4O/h25,27-28H/q+1

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)/p+1

AuxInfo 1/1/N:15,16,20,21,17,18,1,2,3,19,22,12,4,5,6,13,9,10,8,11,7,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s17;s17;s15;s16;s18;s5d11;s8s14;s11s19;s20s21s22;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.3599,5.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3628,6.5136,0;.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;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-2.3613,6.0195,0;-2.3643,7.0195,0;-1.8628,6.521,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.3702,9.0136,0;-3.8539,3.5151,0;-4.8539,3.5121,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.851,2.5151,0;-4.851,2.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-.8665,2.0198,0;-4.7803,1.2624,0;-4.8628,6.5121,0;

Duplicates CHEMBL104322_p0_t1;CHEMBL104322_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.sdf

Formula	C₂₂H₂₇Cl₂N₄O
MW	434.39
InChIKey	OMTMSMIIXGDMJB-SGVOVOBCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.0867
PSA	62.22
MR	124.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.73623
PM7_Total_Energy_ev	-4634.58865
PM7_Electronic_Energy_ev	-37652.95953
PM7_Dipole_Debye	42.14619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	452.74
PM7_COSMO_Volue_cubic_ang	518.62
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-7.3245
PM7_Electronigativity_ev	7.3245
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	8.189329911463899
OPENEYE_Name	4-[[3-(2,6-dichlorophenyl)-2-oxo-1~{H}-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3[nH]c2=O)NCCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCCCNc1ncc2c(c1)[nH]c(=O)c(c2)c1c(Cl)cccc1Cl)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)/p+1/fC22H27Cl2N4O/h25,27-28H/q+1
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)/p+1
AuxInfo	1/1/N:15,16,20,21,17,18,1,2,3,19,22,12,4,5,6,13,9,10,8,11,7,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;;s17;s17;s15;s16;s18;s5d11;s8s14;s11s19;s20s21s22;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-4.351,2.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.3599,5.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-4.3628,6.5136,0;.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;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-2.3613,6.0195,0;-2.3643,7.0195,0;-1.8628,6.521,0;-3.8687,8.5151,0;-4.8687,8.5121,0;-4.3702,9.0136,0;-3.8539,3.5151,0;-4.8539,3.5121,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.851,2.5151,0;-4.851,2.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-.8665,2.0198,0;-4.7803,1.2624,0;-4.8628,6.5121,0;
Duplicates	CHEMBL104322_p0_t1;CHEMBL104322_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p0_t1.sdf