CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106379_p0 (6713)

Formula C₂₇H₂₈Cl₂N₄O₂

MW 511.45

InChIKey ZKUIGFKRPUCRRC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 6.4445

PSA 59.39

MR 145.688

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.02675

PM7_Total_Energy_ev -5562.83334

PM7_Electronic_Energy_ev -49106.20062

PM7_Dipole_Debye 3.3657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 513.55

PM7_COSMO_Volue_cubic_ang 596.66

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.920405799588195

OPENEYE_Name 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,8-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)Nc4ccc(cc4)OCCN(CC)CC)Cl

Canonical_SMILES CCN(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)/f/h30H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0791,-1.5167,0;.8707,-.4993,0;-1.7394,3.0013,0;-.0044,3.0064,0;-1.7424,4.0065,0;-.0074,4.0116,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;-.8705,2.5063,0;-.8764,4.5167,0;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;-5.211,6.0039,0;-3.4878,9.009,0;2.6154,2.5125,0;-4.3464,6.5065,0;-3.4849,8.009,0;-2.6144,6.5116,0;-1.7469,6.0141,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4819,7.009,0;4.3535,1.4968,0;-.8794,5.5167,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;-2.1713,2.7493,0;.4289,2.7571,0;-2.1769,4.2539,0;.4256,4.2616,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-4.9597,5.5716,0;-5.4623,6.4362,0;-5.6432,5.7526,0;-3.9878,9.0075,0;-2.9878,9.0105,0;-3.4893,9.509,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-4.5977,6.9387,0;-4.0951,6.0742,0;-2.9849,8.0105,0;-3.9848,8.0075,0;-2.8631,6.0778,0;-2.3657,6.9453,0;-1.4982,6.4479,0;-1.9956,5.5804,0;-1.2998,1.2551,0;

Duplicates CHEMBL106379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.sdf

Formula	C₂₇H₂₈Cl₂N₄O₂
MW	511.45
InChIKey	ZKUIGFKRPUCRRC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	6.4445
PSA	59.39
MR	145.688
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.02675
PM7_Total_Energy_ev	-5562.83334
PM7_Electronic_Energy_ev	-49106.20062
PM7_Dipole_Debye	3.3657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	513.55
PM7_COSMO_Volue_cubic_ang	596.66
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.920405799588195
OPENEYE_Name	3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,8-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3ccc(nc3n(c2=O)C)Nc4ccc(cc4)OCCN(CC)CC)Cl
Canonical_SMILES	CCN(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)/f/h30H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0791,-1.5167,0;.8707,-.4993,0;-1.7394,3.0013,0;-.0044,3.0064,0;-1.7424,4.0065,0;-.0074,4.0116,0;6.0788,-.5167,0;5.2072,-2.017,0;;1.7371,0,0;4.3437,-.5122,0;-.8705,2.5063,0;-.8764,4.5167,0;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;-5.211,6.0039,0;-3.4878,9.009,0;2.6154,2.5125,0;-4.3464,6.5065,0;-3.4849,8.009,0;-2.6144,6.5116,0;-1.7469,6.0141,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4819,7.009,0;4.3535,1.4968,0;-.8794,5.5167,0;5.2197,.9881,0;3.4677,-2.015,0;6.5118,-1.7673,0;.8712,-.9993,0;-2.1713,2.7493,0;.4289,2.7571,0;-2.1769,4.2539,0;.4256,4.2616,0;6.5125,-.2679,0;5.2073,-2.517,0;-.4326,-.2506,0;2.6011,-1.0053,0;-4.9597,5.5716,0;-5.4623,6.4362,0;-5.6432,5.7526,0;-3.9878,9.0075,0;-2.9878,9.0105,0;-3.4893,9.509,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-4.5977,6.9387,0;-4.0951,6.0742,0;-2.9849,8.0105,0;-3.9848,8.0075,0;-2.8631,6.0778,0;-2.3657,6.9453,0;-1.4982,6.4479,0;-1.9956,5.5804,0;-1.2998,1.2551,0;
Duplicates	CHEMBL106379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106379_p0.sdf