CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107013_p0_t1 (7444)

Formula C₃₅H₃₂Cl₂N₅O₄

MW 657.58

InChIKey XQEOVRAOJYGPKK-MCXRCFFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 5.2193

PSA 128.36

MR 186.237

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.53068

PM7_Total_Energy_ev -7371.28322

PM7_Electronic_Energy_ev -87039.85781

PM7_Dipole_Debye 24.42812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 494.85

PM7_COSMO_Volue_cubic_ang 735.93

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -7.084

PM7_Electronigativity_ev 7.084

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 7.04818202247191

OPENEYE_Name (~{R})-3-[(1-chloro-9-oxo-10~{H}-acridine-3-carbonyl)amino]propyl-[3-[(1-chloro-9-oxo-10~{H}-acridine-4-carbonyl)amino]propyl]-methyl-ammonium

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3Cl)C(=O)NCCC[NH+](C)CCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)Cl

Canonical_SMILES C[N@@H+](CCCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)Cl)CCCNC(=O)c1cc(Cl)c2c(c1)[nH]c1c(c2=O)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)/p+1/fC35H32Cl2N5O4/h38-42H/q+1

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)/p+1

AuxInfo 1/1/N:29,1,2,3,4,31,30,5,6,8,9,7,10,33,32,35,34,12,11,18,13,14,17,23,24,19,20,21,15,16,22,25,26,28,27,45,46,39,38,36,37,40,41,42,44,43/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;s30;s31;s30;s31;s19s21;s20s22;s27s32;s28s33;s29s34s35;d25;d26;d27;d28;s23;s24;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;s36;s37;s38;s39;s40;/rC:;13.8609,-11.0272,0;0,-1.0057,0;12.9909,-10.5226,0;.8679,.5079,0;14.7357,-10.5314,0;15.6085,-6.0112,0;.8679,-1.5033,0;12.996,-9.5222,0;16.4803,-6.5174,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;14.7319,-9.5258,0;3.4735,.0022,0;15.6057,-8.0238,0;14.7364,-6.5152,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.8626,-9.02,0;3.4738,-1.0059,0;14.7339,-7.5177,0;16.48,-7.5275,0;4.3415,.5094,0;2.6012,.5067,0;15.6044,-9.0315,0;13.8709,-6.0143,0;6.0813,-1.5062,0;9.909,-3.8762,0;12.1409,-4.0125,0;8.6789,-2.0089,0;13.0064,-4.5134,0;7.8134,-1.508,0;11.2754,-3.5116,0;9.5444,-2.5098,0;2.6038,-1.5046,0;13.866,-8.02,0;13.8719,-5.0143,0;6.9479,-1.0071,0;10.4099,-3.0107,0;2.5985,1.5067,0;16.4681,-9.5356,0;13.0043,-6.5134,0;6.0803,-2.5062,0;17.3441,-8.0308,0;4.3398,1.5094,0;-.4337,.2487,0;13.8584,-11.5272,0;-.4326,-1.2564,0;12.557,-10.771,0;.8679,1.0079,0;15.1682,-10.7823,0;15.609,-5.5112,0;.8677,-2.0033,0;12.5635,-9.2714,0;16.9137,-6.268,0;4.3417,-2.0068,0;5.6486,.2525,0;9.4762,-3.6257,0;10.3417,-4.1266,0;9.6585,-4.3089,0;12.3913,-3.5797,0;11.8904,-4.4452,0;8.4284,-2.4416,0;8.9293,-1.5761,0;12.7559,-4.9461,0;13.2568,-4.0806,0;7.5629,-1.9407,0;8.0638,-1.0752,0;11.5258,-3.0788,0;11.0249,-3.9443,0;9.2939,-2.9425,0;9.7948,-2.077,0;2.6033,-2.0046,0;13.4332,-7.7695,0;14.3052,-4.7647,0;6.9484,-.5071,0;10.6603,-2.5779,0;

Duplicates CHEMBL107013_p0_t1;CHEMBL107013_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.sdf

Formula	C₃₅H₃₂Cl₂N₅O₄
MW	657.58
InChIKey	XQEOVRAOJYGPKK-MCXRCFFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	5.2193
PSA	128.36
MR	186.237
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.53068
PM7_Total_Energy_ev	-7371.28322
PM7_Electronic_Energy_ev	-87039.85781
PM7_Dipole_Debye	24.42812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	494.85
PM7_COSMO_Volue_cubic_ang	735.93
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-7.084
PM7_Electronigativity_ev	7.084
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	7.04818202247191
OPENEYE_Name	(~{R})-3-[(1-chloro-9-oxo-10~{H}-acridine-3-carbonyl)amino]propyl-[3-[(1-chloro-9-oxo-10~{H}-acridine-4-carbonyl)amino]propyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3Cl)C(=O)NCCC[NH+](C)CCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)Cl
Canonical_SMILES	C[N@@H+](CCCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)Cl)CCCNC(=O)c1cc(Cl)c2c(c1)[nH]c1c(c2=O)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)/p+1/fC35H32Cl2N5O4/h38-42H/q+1
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)/p+1
AuxInfo	1/1/N:29,1,2,3,4,31,30,5,6,8,9,7,10,33,32,35,34,12,11,18,13,14,17,23,24,19,20,21,15,16,22,25,26,28,27,45,46,39,38,36,37,40,41,42,44,43/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;s30;s31;s30;s31;s19s21;s20s22;s27s32;s28s33;s29s34s35;d25;d26;d27;d28;s23;s24;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;s36;s37;s38;s39;s40;/rC:;13.8609,-11.0272,0;0,-1.0057,0;12.9909,-10.5226,0;.8679,.5079,0;14.7357,-10.5314,0;15.6085,-6.0112,0;.8679,-1.5033,0;12.996,-9.5222,0;16.4803,-6.5174,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;14.7319,-9.5258,0;3.4735,.0022,0;15.6057,-8.0238,0;14.7364,-6.5152,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.8626,-9.02,0;3.4738,-1.0059,0;14.7339,-7.5177,0;16.48,-7.5275,0;4.3415,.5094,0;2.6012,.5067,0;15.6044,-9.0315,0;13.8709,-6.0143,0;6.0813,-1.5062,0;9.909,-3.8762,0;12.1409,-4.0125,0;8.6789,-2.0089,0;13.0064,-4.5134,0;7.8134,-1.508,0;11.2754,-3.5116,0;9.5444,-2.5098,0;2.6038,-1.5046,0;13.866,-8.02,0;13.8719,-5.0143,0;6.9479,-1.0071,0;10.4099,-3.0107,0;2.5985,1.5067,0;16.4681,-9.5356,0;13.0043,-6.5134,0;6.0803,-2.5062,0;17.3441,-8.0308,0;4.3398,1.5094,0;-.4337,.2487,0;13.8584,-11.5272,0;-.4326,-1.2564,0;12.557,-10.771,0;.8679,1.0079,0;15.1682,-10.7823,0;15.609,-5.5112,0;.8677,-2.0033,0;12.5635,-9.2714,0;16.9137,-6.268,0;4.3417,-2.0068,0;5.6486,.2525,0;9.4762,-3.6257,0;10.3417,-4.1266,0;9.6585,-4.3089,0;12.3913,-3.5797,0;11.8904,-4.4452,0;8.4284,-2.4416,0;8.9293,-1.5761,0;12.7559,-4.9461,0;13.2568,-4.0806,0;7.5629,-1.9407,0;8.0638,-1.0752,0;11.5258,-3.0788,0;11.0249,-3.9443,0;9.2939,-2.9425,0;9.7948,-2.077,0;2.6033,-2.0046,0;13.4332,-7.7695,0;14.3052,-4.7647,0;6.9484,-.5071,0;10.6603,-2.5779,0;
Duplicates	CHEMBL107013_p0_t1;CHEMBL107013_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107013_p0_t1.sdf