CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107013_p0_t0 (7443)

Formula C₃₅H₃₁Cl₂N₅O₄

MW 656.57

InChIKey XQEOVRAOJYGPKK-RRIDBNQINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 7.461

PSA 127.68

MR 183.373

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.75732

PM7_Total_Energy_ev -7361.93918

PM7_Electronic_Energy_ev -86084.54313

PM7_Dipole_Debye 3.29894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 497.5

PM7_COSMO_Volue_cubic_ang 748.75

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 4.193222948466072

OPENEYE_Name 1-chloro-~{N}-[3-[3-[(1-chloro-9-hydroxy-acridine-4-carbonyl)amino]propyl-methyl-amino]propyl]-9-hydroxy-acridine-3-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3Cl)C(=O)NCCCN(C)CCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)Cl)O

Canonical_SMILES CN(CCCNC(=O)c1ccc(c2c1nc1ccccc1c2O)Cl)CCCNC(=O)c1cc(Cl)c2c(c1)nc1c(c2O)cccc1

InChI 1/C35H31Cl2N5O4/c1-42(16-6-14-38-34(45)20-18-25(37)29-28(19-20)40-26-10-4-2-8-21(26)32(29)43)17-7-15-39-35(46)23-12-13-24(36)30-31(23)41-27-11-5-3-9-22(27)33(30)44/h2-5,8-13,18-19H,6-7,14-17H2,1H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)/f/h38-39,43-44H

InChI_3D 1S/C35H31Cl2N5O4/c1-42(16-6-14-38-34(45)20-18-25(37)29-28(19-20)40-26-10-4-2-8-21(26)32(29)43)17-7-15-39-35(46)23-12-13-24(36)30-31(23)41-27-11-5-3-9-22(27)33(30)44/h2-5,8-13,18-19H,6-7,14-17H2,1H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)

AuxInfo 1/1/N:29,1,2,3,4,31,30,5,6,8,9,7,10,33,32,35,34,12,11,18,13,14,17,25,26,19,20,21,15,16,22,23,24,28,27,45,46,39,38,36,37,40,43,44,42,41/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;s13d15;s14d16;d10s16;d12s15;s17;s18;;;;s30;s31;s30;s31;s19d21;s20d22;s27s32;s28s33;s29s34s35;d27;d28;s23;s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s43;s44;/rC:;18.2103,-5.5294,0;0,-1.0057,0;17.3383,-6.0305,0;.8679,.5079,0;18.2183,-4.5239,0;14.7401,-1.5079,0;.8679,-1.5033,0;16.4745,-5.5258,0;15.6144,-1.006,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;17.3455,-4.0244,0;3.4735,.0022,0;16.4817,-2.5166,0;14.7405,-2.5152,0;5.2158,-1.0053,0;1.7371,-1.0057,0;16.4729,-4.5243,0;3.4738,-1.0059,0;15.6075,-3.0186,0;2.6012,.5067,0;17.3537,-3.0216,0;16.489,-1.5113,0;4.3415,.5094,0;13.874,-3.0143,0;6.0813,-1.5062,0;9.5413,-5.5098,0;11.2754,-3.5116,0;7.8113,-3.508,0;12.1419,-3.0125,0;6.9458,-3.0071,0;10.4088,-4.0107,0;8.6768,-4.0089,0;2.6038,-1.5046,0;15.6085,-4.0214,0;13.0085,-2.5134,0;6.0803,-2.5062,0;9.5423,-4.5098,0;13.8729,-4.0143,0;6.9479,-1.0071,0;2.5985,1.5067,0;18.2221,-2.5257,0;17.357,-1.0146,0;4.3398,1.5094,0;-.4337,.2487,0;18.6421,-5.7816,0;-.4326,-1.2564,0;17.3365,-6.5305,0;.8679,1.0079,0;18.6518,-4.2748,0;14.3074,-1.2574,0;.8677,-2.0033,0;16.041,-5.7751,0;15.6151,-.506,0;4.3417,-2.0068,0;5.6486,.2525,0;9.0413,-5.5093,0;10.0413,-5.5103,0;9.5407,-6.0098,0;11.0258,-3.0783,0;11.5249,-3.9449,0;7.5608,-3.9407,0;8.0617,-3.0752,0;12.3915,-3.4458,0;11.8924,-2.5792,0;6.6953,-3.4398,0;7.1962,-2.5743,0;10.1593,-3.5774,0;10.6584,-4.444,0;8.4263,-4.4416,0;8.9272,-3.5761,0;13.009,-2.0134,0;5.647,-2.7557,0;2.1648,1.7555,0;18.6539,-2.7777,0;

Duplicates CHEMBL107013_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.sdf

Formula	C₃₅H₃₁Cl₂N₅O₄
MW	656.57
InChIKey	XQEOVRAOJYGPKK-RRIDBNQINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	7.461
PSA	127.68
MR	183.373
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.75732
PM7_Total_Energy_ev	-7361.93918
PM7_Electronic_Energy_ev	-86084.54313
PM7_Dipole_Debye	3.29894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	497.5
PM7_COSMO_Volue_cubic_ang	748.75
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	4.193222948466072
OPENEYE_Name	1-chloro-~{N}-[3-[3-[(1-chloro-9-hydroxy-acridine-4-carbonyl)amino]propyl-methyl-amino]propyl]-9-hydroxy-acridine-3-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3Cl)C(=O)NCCCN(C)CCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)Cl)O
Canonical_SMILES	CN(CCCNC(=O)c1ccc(c2c1nc1ccccc1c2O)Cl)CCCNC(=O)c1cc(Cl)c2c(c1)nc1c(c2O)cccc1
InChI	1/C35H31Cl2N5O4/c1-42(16-6-14-38-34(45)20-18-25(37)29-28(19-20)40-26-10-4-2-8-21(26)32(29)43)17-7-15-39-35(46)23-12-13-24(36)30-31(23)41-27-11-5-3-9-22(27)33(30)44/h2-5,8-13,18-19H,6-7,14-17H2,1H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)/f/h38-39,43-44H
InChI_3D	1S/C35H31Cl2N5O4/c1-42(16-6-14-38-34(45)20-18-25(37)29-28(19-20)40-26-10-4-2-8-21(26)32(29)43)17-7-15-39-35(46)23-12-13-24(36)30-31(23)41-27-11-5-3-9-22(27)33(30)44/h2-5,8-13,18-19H,6-7,14-17H2,1H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)
AuxInfo	1/1/N:29,1,2,3,4,31,30,5,6,8,9,7,10,33,32,35,34,12,11,18,13,14,17,25,26,19,20,21,15,16,22,23,24,28,27,45,46,39,38,36,37,40,43,44,42,41/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;s13d15;s14d16;d10s16;d12s15;s17;s18;;;;s30;s31;s30;s31;s19d21;s20d22;s27s32;s28s33;s29s34s35;d27;d28;s23;s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s43;s44;/rC:;18.2103,-5.5294,0;0,-1.0057,0;17.3383,-6.0305,0;.8679,.5079,0;18.2183,-4.5239,0;14.7401,-1.5079,0;.8679,-1.5033,0;16.4745,-5.5258,0;15.6144,-1.006,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;17.3455,-4.0244,0;3.4735,.0022,0;16.4817,-2.5166,0;14.7405,-2.5152,0;5.2158,-1.0053,0;1.7371,-1.0057,0;16.4729,-4.5243,0;3.4738,-1.0059,0;15.6075,-3.0186,0;2.6012,.5067,0;17.3537,-3.0216,0;16.489,-1.5113,0;4.3415,.5094,0;13.874,-3.0143,0;6.0813,-1.5062,0;9.5413,-5.5098,0;11.2754,-3.5116,0;7.8113,-3.508,0;12.1419,-3.0125,0;6.9458,-3.0071,0;10.4088,-4.0107,0;8.6768,-4.0089,0;2.6038,-1.5046,0;15.6085,-4.0214,0;13.0085,-2.5134,0;6.0803,-2.5062,0;9.5423,-4.5098,0;13.8729,-4.0143,0;6.9479,-1.0071,0;2.5985,1.5067,0;18.2221,-2.5257,0;17.357,-1.0146,0;4.3398,1.5094,0;-.4337,.2487,0;18.6421,-5.7816,0;-.4326,-1.2564,0;17.3365,-6.5305,0;.8679,1.0079,0;18.6518,-4.2748,0;14.3074,-1.2574,0;.8677,-2.0033,0;16.041,-5.7751,0;15.6151,-.506,0;4.3417,-2.0068,0;5.6486,.2525,0;9.0413,-5.5093,0;10.0413,-5.5103,0;9.5407,-6.0098,0;11.0258,-3.0783,0;11.5249,-3.9449,0;7.5608,-3.9407,0;8.0617,-3.0752,0;12.3915,-3.4458,0;11.8924,-2.5792,0;6.6953,-3.4398,0;7.1962,-2.5743,0;10.1593,-3.5774,0;10.6584,-4.444,0;8.4263,-4.4416,0;8.9272,-3.5761,0;13.009,-2.0134,0;5.647,-2.7557,0;2.1648,1.7555,0;18.6539,-2.7777,0;
Duplicates	CHEMBL107013_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t0.sdf