CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106379_p7 (6714)

Formula C₂₇H₂₉Cl₂N₄O₂

MW 512.46

InChIKey ZKUIGFKRPUCRRC-WKKHUZASNA-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 5.76

logP 5.0274

PSA 60.59

MR 146.945

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.01365

PM7_Total_Energy_ev -5569.90647

PM7_Electronic_Energy_ev -49598.80633

PM7_Dipole_Debye 37.13396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 515.35

PM7_COSMO_Volue_cubic_ang 598.31

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -7.136

PM7_Electronigativity_ev 7.136

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 8.202721649484536

OPENEYE_Name 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-2-yl]amino]phenoxy]ethyl-diethyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)Nc4ccc(cc4)OCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCOc1ccc(cc1)Nc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC

InChI 1/C27H28Cl2N4O2/c1-4-33(5-2)15-16-35-20-12-10-19(11-13-20)30-24-14-9-18-17-21(27(34)32(3)26(18)31-24)25-22(28)7-6-8-23(25)29/h6-14,17H,4-5,15-16H2,1-3H3,(H,30,31)/p+1/fC27H29Cl2N4O2/h30,33H/q+1

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

AuxInfo 1/1/N:21,22,23,24,25,1,7,8,2,3,4,5,6,9,26,27,18,10,12,13,19,14,15,17,11,16,20,34,35,30,28,29,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(12,13)(22,23)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s1;d2;s2;;s3d4;s5d6;s7d11;d8s11;d10;s9;s10;s11d18;s19;;;;s21;s22;;s26;s16d17;s16s20s23;s12s17;s24s25s26;d20;s13s27;s14;s15;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:6.0791,-1.5167,0;.8707,-.4993,0;-2.5981,1.5037,0;-1.7262,.0038,0;-3.4672,.9986,0;-2.5952,-.5014,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;-1.732,1.0038,0;-3.4701,-.0066,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-5.9423,2.7182,0;-7.932,-.7519,0;2.6154,2.5125,0;-6.4397,1.8507,0;-7.4346,.1157,0;-6.0697,.4857,0;-5.2022,-.0117,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-6.9372,.9832,0;4.3535,1.4968,0;-4.3347,-.5091,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;-2.5989,2.0037,0;-1.2921,-.2443,0;-3.9002,1.2486,0;-2.5923,-1.0014,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-5.5085,2.4694,0;-6.376,2.9669,0;-5.6936,3.1519,0;-8.3658,-.5031,0;-7.4983,-1.0006,0;-8.1807,-1.1856,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-6.8735,2.0994,0;-6.006,1.6019,0;-7.0008,-.1331,0;-7.8683,.3644,0;-5.8209,.9195,0;-6.3184,.052,0;-5.4509,-.4455,0;-4.9534,.422,0;-.869,2.0063,0;-7.3709,1.2319,0;

Duplicates CHEMBL106379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.sdf

Formula	C₂₇H₂₉Cl₂N₄O₂
MW	512.46
InChIKey	ZKUIGFKRPUCRRC-WKKHUZASNA-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	5.76
logP	5.0274
PSA	60.59
MR	146.945
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.01365
PM7_Total_Energy_ev	-5569.90647
PM7_Electronic_Energy_ev	-49598.80633
PM7_Dipole_Debye	37.13396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	515.35
PM7_COSMO_Volue_cubic_ang	598.31
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-7.136
PM7_Electronigativity_ev	7.136
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	8.202721649484536
OPENEYE_Name	2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-2-yl]amino]phenoxy]ethyl-diethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)Nc4ccc(cc4)OCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCOc1ccc(cc1)Nc1ccc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI	1/C27H28Cl2N4O2/c1-4-33(5-2)15-16-35-20-12-10-19(11-13-20)30-24-14-9-18-17-21(27(34)32(3)26(18)31-24)25-22(28)7-6-8-23(25)29/h6-14,17H,4-5,15-16H2,1-3H3,(H,30,31)/p+1/fC27H29Cl2N4O2/h30,33H/q+1
InChI_3D	1S/C27H28Cl2N4O2/c1-4-33(5-2)15-16-35-20-12-10-19(11-13-20)30-24-14-9-18-17-21(27(34)32(3)26(18)31-24)25-22(28)7-6-8-23(25)29/h6-14,17H,4-5,15-16H2,1-3H3,(H,30,31)/p+1
AuxInfo	1/1/N:21,22,23,24,25,1,7,8,2,3,4,5,6,9,26,27,18,10,12,13,19,14,15,17,11,16,20,34,35,30,28,29,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(12,13)(22,23)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s1;d2;s2;;s3d4;s5d6;s7d11;d8s11;d10;s9;s10;s11d18;s19;;;;s21;s22;;s26;s16d17;s16s20s23;s12s17;s24s25s26;d20;s13s27;s14;s15;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:6.0791,-1.5167,0;.8707,-.4993,0;-2.5981,1.5037,0;-1.7262,.0038,0;-3.4672,.9986,0;-2.5952,-.5014,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;-1.732,1.0038,0;-3.4701,-.0066,0;5.2156,-.0119,0;4.3351,-1.5173,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-5.9423,2.7182,0;-7.932,-.7519,0;2.6154,2.5125,0;-6.4397,1.8507,0;-7.4346,.1157,0;-6.0697,.4857,0;-5.2022,-.0117,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-6.9372,.9832,0;4.3535,1.4968,0;-4.3347,-.5091,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;-2.5989,2.0037,0;-1.2921,-.2443,0;-3.9002,1.2486,0;-2.5923,-1.0014,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-5.5085,2.4694,0;-6.376,2.9669,0;-5.6936,3.1519,0;-8.3658,-.5031,0;-7.4983,-1.0006,0;-8.1807,-1.1856,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-6.8735,2.0994,0;-6.006,1.6019,0;-7.0008,-.1331,0;-7.8683,.3644,0;-5.8209,.9195,0;-6.3184,.052,0;-5.4509,-.4455,0;-4.9534,.422,0;-.869,2.0063,0;-7.3709,1.2319,0;
Duplicates	CHEMBL106379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p7.sdf