CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104322_p7_t0 (4483)

Formula C₂₂H₂₇Cl₂N₄O

MW 434.39

InChIKey OMTMSMIIXGDMJB-SUJZWHRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.499

PSA 62.48

MR 124.125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.56423

PM7_Total_Energy_ev -4634.41003

PM7_Electronic_Energy_ev -40189.66236

PM7_Dipole_Debye 23.94303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.992

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 435.75

PM7_COSMO_Volue_cubic_ang 524.9

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.992

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -7.2875

PM7_Electronigativity_ev 7.2875

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 7.167992475367796

OPENEYE_Name 4-[[3-(2,6-dichlorophenyl)-2-hydroxy-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](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)/p+1/fC22H27Cl2N4O/h25,28-29H/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:15,16,19,20,17,18,1,2,3,21,22,4,5,6,7,8,11,12,10,13,9,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.351,2.5136,0;-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;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-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;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-4.851,2.5121,0;-3.851,2.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.7803,1.2624,0;.8756,2.0041,0;-4.8628,6.5121,0;

Duplicates CHEMBL104322_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.sdf

Formula	C₂₂H₂₇Cl₂N₄O
MW	434.39
InChIKey	OMTMSMIIXGDMJB-SUJZWHRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.499
PSA	62.48
MR	124.125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.56423
PM7_Total_Energy_ev	-4634.41003
PM7_Electronic_Energy_ev	-40189.66236
PM7_Dipole_Debye	23.94303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.992
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	435.75
PM7_COSMO_Volue_cubic_ang	524.9
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.992
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-7.2875
PM7_Electronigativity_ev	7.2875
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	7.167992475367796
OPENEYE_Name	4-[[3-(2,6-dichlorophenyl)-2-hydroxy-1,6-naphthyridin-7-yl]amino]butyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3nc2O)NCCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](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)/p+1/fC22H27Cl2N4O/h25,28-29H/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:15,16,19,20,17,18,1,2,3,21,22,4,5,6,7,8,11,12,10,13,9,14,28,29,25,23,24,26,27/E:(1,2)(3,4)(8,9)(17,18)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.3628,6.5195,0;-4.3687,8.5136,0;-4.3539,3.5136,0;-4.3569,4.5136,0;-3.3628,6.5166,0;-4.3658,7.5136,0;-4.351,2.5136,0;-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;-.8794,-.998,0;-2.6098,2.0258,0;-2.6093,-.992,0;-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;-4.8539,3.5121,0;-3.8539,3.5151,0;-3.8569,4.5151,0;-4.8569,4.5121,0;-3.3643,7.0166,0;-3.3613,6.0166,0;-4.8658,7.5121,0;-3.8658,7.5151,0;-4.851,2.5121,0;-3.851,2.5151,0;-3.8599,5.5151,0;-4.8598,5.5121,0;-4.7803,1.2624,0;.8756,2.0041,0;-4.8628,6.5121,0;
Duplicates	CHEMBL104322_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104322_p7_t0.sdf