CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186125_p7 (2527956)

Formula C₃₅H₃₈Cl₂N₅O₅

MW 679.62

InChIKey ACWGNRNWQINJNM-BYVGDGMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 6.4768

PSA 99.36

MR 196.558

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.47798

PM7_Total_Energy_ev -7744.18441

PM7_Electronic_Energy_ev -81556.80156

PM7_Dipole_Debye 44.62797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 652.3

PM7_COSMO_Volue_cubic_ang 799.93

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 6.514

PM7_Global_Hardness_ev 3.257

PM7_Global_Softness_ev 0.30703101013202333

PM7_Chemical_Potential_ev -7.191

PM7_Electronigativity_ev 7.191

PM7_Back_Donation_Energy_ev -0.81425

PM7_Electrophilicity_ev 7.9383606079214

OPENEYE_Name ~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-2-(4-ethylpiperazin-4-ium-1-yl)-4-methoxy-phenyl]but-2-ynamide

SMILES C(#CC)C(=O)Nc1cc(c(cc1N2CC[NH+](CC2)CC)OC)c3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl

Canonical_SMILES CC#CC(=O)Nc1cc(c(cc1N1CC[NH+](CC1)CC)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C35H37Cl2N5O5/c1-7-10-31(43)39-25-16-22(28(45-4)18-27(25)41-13-11-40(8-2)12-14-41)24-17-26-21(20-38-24)15-23(35(44)42(26)9-3)32-33(36)29(46-5)19-30(47-6)34(32)37/h15-20H,8-9,11-14H2,1-6H3,(H,39,43)/p+1/fC35H38Cl2N5O5/h39-40H/q+1

InChI_3D 1S/C35H37Cl2N5O5/c1-7-10-31(43)39-25-16-22(28(45-4)18-27(25)41-13-11-40(8-2)12-14-41)24-17-26-21(20-38-24)15-23(35(44)42(26)9-3)32-33(36)29(46-5)19-30(47-6)34(32)37/h15-20H,8-9,11-14H2,1-6H3,(H,39,43)/p+1

AuxInfo 1/1/N:28,30,29,31,32,33,2,35,34,1,26,27,24,25,20,3,5,4,6,7,9,8,21,19,13,12,11,14,15,16,23,10,17,18,22,46,47,36,40,39,38,37,42,41,43,44,45/E:(5,6)(11,12)(13,14)(29,30)(33,34)(36,37)(46,47)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;d3;d7;;s4;d5s9;s3d11;d4s8;d6;s6;d10s15;s10d16;s5s8;s9;s10d20;s21;s1;;;s24;s25;s2;;;;;;s29;s30;s7d19;s12s22s34;s11s24s25;s26s27s35;s13s23;d22;d23;s14s31;s15s32;s16s33;s17;s18;s3;s4;s5;s6;s7;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s39;/rC:-4.3495,5.5163,0;-4.3495,6.5163,0;-4.348,2.5188,0;-6.083,1.5136,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.083,2.5188,0;-1.7391,1.0162,0;-5.2155,3.0163,0;-5.2155,1.0059,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.3495,4.5163,0;-8.4627,2.8948,0;-7.5931,4.396,0;-9.3324,3.3987,0;-8.4628,4.8998,0;-4.3495,7.5163,0;-.8622,3.5198,0;-12.0447,3.9247,0;-6.0815,-.4941,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-11.06,4.0989,0;-3.4805,.0073,0;-.868,1.5198,0;-7.5973,3.396,0;-9.3367,4.4036,0;-5.2155,4.0163,0;.873,1.5041,0;-3.4835,4.0163,0;-5.2155,.0059,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-3.9154,2.7695,0;-6.5167,1.2649,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.1411,2.512,0;-8.7842,2.512,0;-7.421,4.8654,0;-7.101,4.3075,0;-9.5032,2.9287,0;-9.825,3.4843,0;-8.7822,5.2845,0;-8.1401,5.2817,0;-4.8495,7.5163,0;-3.8495,7.5163,0;-4.3496,8.0163,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-11.9577,3.4324,0;-12.1318,4.4171,0;-12.5371,3.8377,0;-6.3315,-.0611,0;-5.8315,-.9271,0;-6.5145,-.7441,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-11.1471,4.5912,0;-10.9729,3.6065,0;-5.6485,4.2663,0;-9.5062,4.874,0;

Duplicates CHEMBL5186125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.sdf

Formula	C₃₅H₃₈Cl₂N₅O₅
MW	679.62
InChIKey	ACWGNRNWQINJNM-BYVGDGMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	6.4768
PSA	99.36
MR	196.558
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.47798
PM7_Total_Energy_ev	-7744.18441
PM7_Electronic_Energy_ev	-81556.80156
PM7_Dipole_Debye	44.62797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	652.3
PM7_COSMO_Volue_cubic_ang	799.93
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	6.514
PM7_Global_Hardness_ev	3.257
PM7_Global_Softness_ev	0.30703101013202333
PM7_Chemical_Potential_ev	-7.191
PM7_Electronigativity_ev	7.191
PM7_Back_Donation_Energy_ev	-0.81425
PM7_Electrophilicity_ev	7.9383606079214
OPENEYE_Name	~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-2-(4-ethylpiperazin-4-ium-1-yl)-4-methoxy-phenyl]but-2-ynamide
SMILES	C(#CC)C(=O)Nc1cc(c(cc1N2CC[NH+](CC2)CC)OC)c3cc4c(cn3)cc(c(=O)n4CC)c5c(c(cc(c5Cl)OC)OC)Cl
Canonical_SMILES	CC#CC(=O)Nc1cc(c(cc1N1CC[NH+](CC1)CC)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C35H37Cl2N5O5/c1-7-10-31(43)39-25-16-22(28(45-4)18-27(25)41-13-11-40(8-2)12-14-41)24-17-26-21(20-38-24)15-23(35(44)42(26)9-3)32-33(36)29(46-5)19-30(47-6)34(32)37/h15-20H,8-9,11-14H2,1-6H3,(H,39,43)/p+1/fC35H38Cl2N5O5/h39-40H/q+1
InChI_3D	1S/C35H37Cl2N5O5/c1-7-10-31(43)39-25-16-22(28(45-4)18-27(25)41-13-11-40(8-2)12-14-41)24-17-26-21(20-38-24)15-23(35(44)42(26)9-3)32-33(36)29(46-5)19-30(47-6)34(32)37/h15-20H,8-9,11-14H2,1-6H3,(H,39,43)/p+1
AuxInfo	1/1/N:28,30,29,31,32,33,2,35,34,1,26,27,24,25,20,3,5,4,6,7,9,8,21,19,13,12,11,14,15,16,23,10,17,18,22,46,47,36,40,39,38,37,42,41,43,44,45/E:(5,6)(11,12)(13,14)(29,30)(33,34)(36,37)(46,47)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;d3;d7;;s4;d5s9;s3d11;d4s8;d6;s6;d10s15;s10d16;s5s8;s9;s10d20;s21;s1;;;s24;s25;s2;;;;;;s29;s30;s7d19;s12s22s34;s11s24s25;s26s27s35;s13s23;d22;d23;s14s31;s15s32;s16s33;s17;s18;s3;s4;s5;s6;s7;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s39;/rC:-4.3495,5.5163,0;-4.3495,6.5163,0;-4.348,2.5188,0;-6.083,1.5136,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.083,2.5188,0;-1.7391,1.0162,0;-5.2155,3.0163,0;-5.2155,1.0059,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-4.3495,4.5163,0;-8.4627,2.8948,0;-7.5931,4.396,0;-9.3324,3.3987,0;-8.4628,4.8998,0;-4.3495,7.5163,0;-.8622,3.5198,0;-12.0447,3.9247,0;-6.0815,-.4941,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-11.06,4.0989,0;-3.4805,.0073,0;-.868,1.5198,0;-7.5973,3.396,0;-9.3367,4.4036,0;-5.2155,4.0163,0;.873,1.5041,0;-3.4835,4.0163,0;-5.2155,.0059,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-3.9154,2.7695,0;-6.5167,1.2649,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.1411,2.512,0;-8.7842,2.512,0;-7.421,4.8654,0;-7.101,4.3075,0;-9.5032,2.9287,0;-9.825,3.4843,0;-8.7822,5.2845,0;-8.1401,5.2817,0;-4.8495,7.5163,0;-3.8495,7.5163,0;-4.3496,8.0163,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-11.9577,3.4324,0;-12.1318,4.4171,0;-12.5371,3.8377,0;-6.3315,-.0611,0;-5.8315,-.9271,0;-6.5145,-.7441,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-11.1471,4.5912,0;-10.9729,3.6065,0;-5.6485,4.2663,0;-9.5062,4.874,0;
Duplicates	CHEMBL5186125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186125_p7.sdf