CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104414_p7 (4586)

Formula C₂₆H₂₆Cl₂N₅O

MW 495.43

InChIKey GMKQAXFNIGTRDK-MAPGIPSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.4

logP 5.6928

PSA 54.6

MR 149.487

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.58096

PM7_Total_Energy_ev -5297.19818

PM7_Electronic_Energy_ev -46341.74339

PM7_Dipole_Debye 44.17148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.315

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 486.74

PM7_COSMO_Volue_cubic_ang 570.47

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 10.315

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -7.159

PM7_Electronigativity_ev 7.159

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 8.119657953105197

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CC[NH+](CC5)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/p+1/fC26H26Cl2N5O/h30-31H/q+1

InChI_3D 1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/p+1

AuxInfo 1/1/N:26,25,1,6,7,4,5,2,3,23,24,21,22,18,8,9,10,14,12,19,15,16,13,17,11,20,33,34,27,31,30,28,29,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;s9d17;s13s20s25;s12s21s22;s23s24s26;s14s17;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s30;/rC:2.5986,-1.5094,0;-4.1386,4.4022,0;-5.8736,4.397,0;-4.1356,3.397,0;-5.8706,3.3918,0;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;-5.0075,4.8971,0;-1.7391,1.0162,0;-5.0016,2.8867,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.1446,6.3973,0;-5.8794,6.3921,0;-4.1476,7.4024,0;-5.8824,7.3972,0;-.8651,2.5198,0;-3.893,9.249,0;-3.4805,.0073,0;-.868,1.5198,0;-5.0105,5.8971,0;-5.0165,7.9073,0;-4.9986,1.8867,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-3.7067,4.6541,0;-6.307,4.6464,0;-3.7011,3.1495,0;-6.3036,3.1418,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-3.9731,5.9276,0;-3.6524,6.4851,0;-6.3721,6.477,0;-6.0481,5.9215,0;-3.6551,7.316,0;-3.9761,7.872,0;-6.0566,7.8659,0;-6.3743,7.308,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.5096,8.928,0;-4.2763,9.57,0;-3.572,9.6324,0;-5.4309,1.6354,0;-5.3397,8.2887,0;

Duplicates CHEMBL104414_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.sdf

Formula	C₂₆H₂₆Cl₂N₅O
MW	495.43
InChIKey	GMKQAXFNIGTRDK-MAPGIPSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.4
logP	5.6928
PSA	54.6
MR	149.487
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.58096
PM7_Total_Energy_ev	-5297.19818
PM7_Electronic_Energy_ev	-46341.74339
PM7_Dipole_Debye	44.17148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.315
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	486.74
PM7_COSMO_Volue_cubic_ang	570.47
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	10.315
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-7.159
PM7_Electronigativity_ev	7.159
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	8.119657953105197
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)N5CC[NH+](CC5)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/p+1/fC26H26Cl2N5O/h30-31H/q+1
InChI_3D	1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)/p+1
AuxInfo	1/1/N:26,25,1,6,7,4,5,2,3,23,24,21,22,18,8,9,10,14,12,19,15,16,13,17,11,20,33,34,27,31,30,28,29,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;s2d3;d8s10;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;s9d17;s13s20s25;s12s21s22;s23s24s26;s14s17;d20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s30;/rC:2.5986,-1.5094,0;-4.1386,4.4022,0;-5.8736,4.397,0;-4.1356,3.397,0;-5.8706,3.3918,0;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;-5.0075,4.8971,0;-1.7391,1.0162,0;-5.0016,2.8867,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.1446,6.3973,0;-5.8794,6.3921,0;-4.1476,7.4024,0;-5.8824,7.3972,0;-.8651,2.5198,0;-3.893,9.249,0;-3.4805,.0073,0;-.868,1.5198,0;-5.0105,5.8971,0;-5.0165,7.9073,0;-4.9986,1.8867,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;-3.7067,4.6541,0;-6.307,4.6464,0;-3.7011,3.1495,0;-6.3036,3.1418,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-3.9731,5.9276,0;-3.6524,6.4851,0;-6.3721,6.477,0;-6.0481,5.9215,0;-3.6551,7.316,0;-3.9761,7.872,0;-6.0566,7.8659,0;-6.3743,7.308,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.5096,8.928,0;-4.2763,9.57,0;-3.572,9.6324,0;-5.4309,1.6354,0;-5.3397,8.2887,0;
Duplicates	CHEMBL104414_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104414_p7.sdf