CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107277_p7 (7758)

Formula C₂₇H₂₉Cl₂N₄O₂

MW 512.46

InChIKey CUYDHVPGXKUUEZ-RYJRLTIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

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 5.51

logP 5.0274

PSA 60.59

MR 146.945

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.58891

PM7_Total_Energy_ev -5569.91046

PM7_Electronic_Energy_ev -48611.43348

PM7_Dipole_Debye 43.08833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 518.58

PM7_COSMO_Volue_cubic_ang 597.36

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 6.242

PM7_Global_Hardness_ev 3.121

PM7_Global_Softness_ev 0.32041012495994875

PM7_Chemical_Potential_ev -7.149

PM7_Electronigativity_ev 7.149

PM7_Back_Donation_Energy_ev -0.78025

PM7_Electrophilicity_ev 8.187792534444089

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

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

Canonical_SMILES CC[NH+](CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)/p+1/fC27H29Cl2N4O2/h31,33H/q+1

InChI_3D 1S/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)/p+1

AuxInfo 1/1/N:21,22,23,24,25,1,6,7,2,3,4,5,26,27,18,8,9,10,13,14,19,15,16,12,17,11,20,34,35,28,30,29,31,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(22,23)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;s21;s22;;s26;s9d17;s12s20s23;s13s17;s24s25s26;d20;s14s27;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;s30;s31;/rC:2.5986,-1.5094,0;-6.0786,1.511,0;-5.2067,.0111,0;-6.9477,1.0059,0;-6.0757,-.4941,0;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;-5.8063,-3.4959,0;-7.8003,-5.5018,0;-.8651,2.5198,0;-6.8063,-3.4989,0;-7.8033,-4.5018,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.8063,-3.5018,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-6.0794,2.011,0;-4.7726,-.237,0;-7.3807,1.2559,0;-6.0728,-.9941,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.8078,-2.9959,0;-5.8048,-3.9959,0;-5.3063,-3.4944,0;-7.3003,-5.5003,0;-8.3003,-5.5033,0;-7.7989,-6.0018,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.8078,-2.9989,0;-6.8048,-3.9989,0;-8.3033,-4.5033,0;-7.3033,-4.5003,0;-7.3092,-2.5004,0;-8.3092,-2.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-8.3063,-3.5033,0;

Duplicates CHEMBL107277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.sdf

Formula	C₂₇H₂₉Cl₂N₄O₂
MW	512.46
InChIKey	CUYDHVPGXKUUEZ-RYJRLTIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
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	5.51
logP	5.0274
PSA	60.59
MR	146.945
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.58891
PM7_Total_Energy_ev	-5569.91046
PM7_Electronic_Energy_ev	-48611.43348
PM7_Dipole_Debye	43.08833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	518.58
PM7_COSMO_Volue_cubic_ang	597.36
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	6.242
PM7_Global_Hardness_ev	3.121
PM7_Global_Softness_ev	0.32041012495994875
PM7_Chemical_Potential_ev	-7.149
PM7_Electronigativity_ev	7.149
PM7_Back_Donation_Energy_ev	-0.78025
PM7_Electrophilicity_ev	8.187792534444089
OPENEYE_Name	2-[4-[[3-(2,6-dichlorophenyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]amino]phenoxy]ethyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)/p+1/fC27H29Cl2N4O2/h31,33H/q+1
InChI_3D	1S/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)/p+1
AuxInfo	1/1/N:21,22,23,24,25,1,6,7,2,3,4,5,26,27,18,8,9,10,13,14,19,15,16,12,17,11,20,34,35,28,30,29,31,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(22,23)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;;s21;s22;;s26;s9d17;s12s20s23;s13s17;s24s25s26;d20;s14s27;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;s30;s31;/rC:2.5986,-1.5094,0;-6.0786,1.511,0;-5.2067,.0111,0;-6.9477,1.0059,0;-6.0757,-.4941,0;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;-5.8063,-3.4959,0;-7.8003,-5.5018,0;-.8651,2.5198,0;-6.8063,-3.4989,0;-7.8033,-4.5018,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-7.8063,-3.5018,0;.873,1.5041,0;-7.8152,-.5018,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-6.0794,2.011,0;-4.7726,-.237,0;-7.3807,1.2559,0;-6.0728,-.9941,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-5.8078,-2.9959,0;-5.8048,-3.9959,0;-5.3063,-3.4944,0;-7.3003,-5.5003,0;-8.3003,-5.5033,0;-7.7989,-6.0018,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-6.8078,-2.9989,0;-6.8048,-3.9989,0;-8.3033,-4.5033,0;-7.3033,-4.5003,0;-7.3092,-2.5004,0;-8.3092,-2.5033,0;-8.3122,-1.5033,0;-7.3122,-1.5004,0;-4.3495,2.0136,0;-8.3063,-3.5033,0;
Duplicates	CHEMBL107277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107277_p7.sdf