CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107458_p7 (7959)

Formula C₂₈H₃₁Cl₂N₄O₂

MW 526.48

InChIKey JKSJVFXGQAODGT-OGJWVNLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 5.4175

PSA 60.59

MR 151.752

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.16241

PM7_Total_Energy_ev -5720.34628

PM7_Electronic_Energy_ev -52604.43625

PM7_Dipole_Debye 36.66787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 518.55

PM7_COSMO_Volue_cubic_ang 626.46

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -6.9775

PM7_Electronigativity_ev 6.9775

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 6.9540788815883445

OPENEYE_Name 3-[4-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]phenoxy]propyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/p+1/fC28H31Cl2N4O2/h32,34H/q+1

InChI_3D 1S/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/p+1

AuxInfo 1/1/N:21,22,23,25,26,1,24,6,7,2,3,4,5,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,35,36,29,31,30,32,33,34/E:(1,2)(4,5)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;;s21;s22;s24;s24;s9d17;s12s20s23;s13s17;s25s26s27;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;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;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.8033,-4.5078,0;-7.7974,-6.5018,0;-.8651,2.5198,0;-7.8092,-2.5018,0;-8.8033,-4.5048,0;-7.8003,-5.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.8033,-4.5018,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-9.8048,-4.0078,0;-9.8018,-5.0078,0;-10.3033,-4.5092,0;-8.2974,-6.5033,0;-7.2974,-6.5003,0;-7.7959,-7.0018,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-8.8018,-5.0048,0;-8.8048,-4.0048,0;-7.3003,-5.5003,0;-8.3003,-5.5033,0;-8.3063,-3.5033,0;-7.3063,-3.5004,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-7.3033,-4.5003,0;

Duplicates CHEMBL107458_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.sdf

Formula	C₂₈H₃₁Cl₂N₄O₂
MW	526.48
InChIKey	JKSJVFXGQAODGT-OGJWVNLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	5.4175
PSA	60.59
MR	151.752
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.16241
PM7_Total_Energy_ev	-5720.34628
PM7_Electronic_Energy_ev	-52604.43625
PM7_Dipole_Debye	36.66787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	518.55
PM7_COSMO_Volue_cubic_ang	626.46
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-6.9775
PM7_Electronigativity_ev	6.9775
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	6.9540788815883445
OPENEYE_Name	3-[4-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]phenoxy]propyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/p+1/fC28H31Cl2N4O2/h32,34H/q+1
InChI_3D	1S/C28H30Cl2N4O2/c1-4-34(5-2)14-7-15-36-21-12-10-20(11-13-21)32-26-17-25-19(18-31-26)16-22(28(35)33(25)3)27-23(29)8-6-9-24(27)30/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H,31,32)/p+1
AuxInfo	1/1/N:21,22,23,25,26,1,24,6,7,2,3,4,5,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,35,36,29,31,30,32,33,34/E:(1,2)(4,5)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;;s21;s22;s24;s24;s9d17;s12s20s23;s13s17;s25s26s27;d20;s14s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:2.5986,-1.5094,0;-5.2067,.0111,0;-6.0786,1.511,0;-6.0757,-.4941,0;-6.9477,1.0059,0;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;-5.2125,1.0111,0;-6.9506,.0007,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-9.8033,-4.5078,0;-7.7974,-6.5018,0;-.8651,2.5198,0;-7.8092,-2.5018,0;-8.8033,-4.5048,0;-7.8003,-5.5018,0;-7.8063,-3.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.8033,-4.5018,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-4.7726,-.237,0;-6.0794,2.011,0;-6.0728,-.9941,0;-7.3807,1.2559,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-9.8048,-4.0078,0;-9.8018,-5.0078,0;-10.3033,-4.5092,0;-8.2974,-6.5033,0;-7.2974,-6.5003,0;-7.7959,-7.0018,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-8.3092,-2.5033,0;-7.3092,-2.5004,0;-8.8018,-5.0048,0;-8.8048,-4.0048,0;-7.3003,-5.5003,0;-8.3003,-5.5033,0;-8.3063,-3.5033,0;-7.3063,-3.5004,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-7.3033,-4.5003,0;
Duplicates	CHEMBL107458_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107458_p7.sdf