CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110403_p7 (11247)

Formula C₂₈H₃₀Cl₂N₅O₂

MW 539.48

InChIKey OJWPICIEUSPJKT-IXJHONNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 5.4401

PSA 63.83

MR 160.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.6083

PM7_Total_Energy_ev -5891.98

PM7_Electronic_Energy_ev -52377.96716

PM7_Dipole_Debye 40.14255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 539.12

PM7_COSMO_Volue_cubic_ang 624.97

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 6.247

PM7_Global_Hardness_ev 3.1235

PM7_Global_Softness_ev 0.3201536737634064

PM7_Chemical_Potential_ev -7.1335

PM7_Electronigativity_ev 7.1335

PM7_Back_Donation_Energy_ev -0.780875

PM7_Electrophilicity_ev 8.145801544741476

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

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCC[NH+]5CCN(CC5)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/p+1/fC28H30Cl2N5O2/h32,35H/q+1

InChI_3D 1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/p+1

AuxInfo 1/1/N:26,25,1,6,7,2,3,4,5,21,22,23,24,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,36,37,29,33,31,30,32,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s9d17;s12s20s25;s21s22s26;s23s24s27;s13s17;d20;s14s28;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;s27;s27;s28;s28;s33;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;-9.4402,-4.8547,0;-8.1101,-5.9684,0;-8.7949,-4.0841,0;-7.4648,-5.1978,0;-.8651,2.5198,0;-9.7366,-6.5598,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-9.0946,-5.7931,0;-7.804,-4.2518,0;-4.348,1.5136,0;.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;-9.8725,-5.1059,0;-9.7623,-4.4723,0;-7.677,-6.2184,0;-8.2815,-6.4381,0;-9.2287,-3.8354,0;-8.6262,-3.6134,0;-7.0311,-4.949,0;-7.1438,-5.5811,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.3532,-6.8808,0;-10.1199,-6.2388,0;-10.0576,-6.9431,0;-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;-7.3116,-4.1654,0;

Duplicates CHEMBL110403_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.sdf

Formula	C₂₈H₃₀Cl₂N₅O₂
MW	539.48
InChIKey	OJWPICIEUSPJKT-IXJHONNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	5.4401
PSA	63.83
MR	160.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.6083
PM7_Total_Energy_ev	-5891.98
PM7_Electronic_Energy_ev	-52377.96716
PM7_Dipole_Debye	40.14255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	539.12
PM7_COSMO_Volue_cubic_ang	624.97
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	6.247
PM7_Global_Hardness_ev	3.1235
PM7_Global_Softness_ev	0.3201536737634064
PM7_Chemical_Potential_ev	-7.1335
PM7_Electronigativity_ev	7.1335
PM7_Back_Donation_Energy_ev	-0.780875
PM7_Electrophilicity_ev	8.145801544741476
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)Nc4ccc(cc4)OCC[NH+]5CCN(CC5)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1ccc(cc1)Nc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/p+1/fC28H30Cl2N5O2/h32,35H/q+1
InChI_3D	1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)/p+1
AuxInfo	1/1/N:26,25,1,6,7,2,3,4,5,21,22,23,24,27,28,18,8,9,10,13,14,19,15,16,12,17,11,20,36,37,29,33,31,30,32,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)(29,30)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;d9;;d8s10;s2d3;s4d5;s6d11;d7s11;s8;s10;s11d18;s19;;;s21;s22;;;;s27;s9d17;s12s20s25;s21s22s26;s23s24s27;s13s17;d20;s14s28;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;s27;s27;s28;s28;s33;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;-9.4402,-4.8547,0;-8.1101,-5.9684,0;-8.7949,-4.0841,0;-7.4648,-5.1978,0;-.8651,2.5198,0;-9.7366,-6.5598,0;-7.8092,-2.5018,0;-7.8122,-1.5018,0;-3.4805,.0073,0;-.868,1.5198,0;-9.0946,-5.7931,0;-7.804,-4.2518,0;-4.348,1.5136,0;.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;-9.8725,-5.1059,0;-9.7623,-4.4723,0;-7.677,-6.2184,0;-8.2815,-6.4381,0;-9.2287,-3.8354,0;-8.6262,-3.6134,0;-7.0311,-4.949,0;-7.1438,-5.5811,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-9.3532,-6.8808,0;-10.1199,-6.2388,0;-10.0576,-6.9431,0;-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;-7.3116,-4.1654,0;
Duplicates	CHEMBL110403_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110403_p7.sdf