CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198545_p7 (2541469)

Formula C₃₇H₄₇ClN₆O₅

MW 691.27

InChIKey LGPFSFYLMIYKOC-KAIYTOLRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.43

logP 3.8022

PSA 107.71

MR 198.038

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.0391

PM7_Total_Energy_ev -8023.00332

PM7_Electronic_Energy_ev -98343.03688

PM7_Dipole_Debye 37.45208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.838

PM7_LUMO_Energy_ev -5.307

PM7_COSMO_Area_square_ang 609.79

PM7_COSMO_Volue_cubic_ang 861.54

PM7_Electron_Affinity_ev 5.307

PM7_Ionization_Energy_ev 11.838

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -8.5725

PM7_Electronigativity_ev 8.5725

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 11.25214457969683

OPENEYE_Name 3-[[4-[[3-(1-chloro-2,10-dimethoxy-9-anthryl)-5-methyl-isoxazole-4-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]-[3-(dimethylammonio)propyl]amino]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3c(c2OC)ccc(c3Cl)OC)c4c(c(on4)C)C(=O)Nc5cc(n(c5)C)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C

Canonical_SMILES COc1ccc2c(c1Cl)c(c1noc(c1C(=O)Nc1cn(c(c1)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)C)C)c1c(c2OC)cccc1

InChI 1/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/p+2/fC37H47ClN6O5/h39,41-42H/q+2

InChI_3D 1S/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/p+2

AuxInfo 1/1/N:24,26,27,28,29,25,30,31,1,2,32,33,3,4,5,6,36,37,34,35,7,8,21,15,9,10,11,20,16,14,12,13,18,19,17,22,23,49,40,38,42,43,39,41,44,45,47,48,46/E:(2,3,4,5)(11,12)(17,18)(19,20)(41,42)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s11;s9d12;;s7d8;s6;s10d11;s12d16;s13s14;d7;d14;s14;s20;s21;;;;;;;;;;s32;s33;s32;s33;d19;s8s20s25;s15s22;s23s34s35;s26s27s36;s28s29s37;d22;d23;s21s38;s16s30;s17s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s42;s43;/rC:3.3925,1.8322,0;3.9825,2.6466,0;3.7974,.9118,0;4.9774,2.5405,0;7.793,.505,0;8.2062,-.4137,0;;1.3133,.9518,0;4.7982,.8138,0;5.3892,1.6274,0;6.7958,.6088,0;6.2041,-.2074,0;5.2017,-.1042,0;3.1698,-1.5161,0;1.0015,0,0;7.6144,-1.2299,0;6.3838,1.523,0;6.6095,-1.1273,0;4.1713,-1.5186,0;-.3065,.9518,0;2.8609,-2.4671,0;2.583,-.7064,0;-1.2577,1.2604,0;1.9089,-2.7734,0;.4993,2.5426,0;-3.569,-1.0028,0;-4.8288,-1.6453,0;-2.1454,-3.5296,0;-.959,-4.2993,0;7.4368,-2.9528,0;6.5609,3.2459,0;-3.9029,1.2082,0;-1.5839,-1.3651,0;-2.9517,.8996,0;-1.7922,-.3871,0;-4.2115,.2571,0;-1.3756,-2.3432,0;4.4807,-2.4712,0;.5008,1.5426,0;1.5883,-.8097,0;-2.0006,.591,0;-4.5202,-.6941,0;-1.1673,-3.3213,0;2.9908,.2067,0;-1.466,2.2385,0;3.6667,-3.06,0;8.023,-2.1426,0;6.9697,2.3333,0;6.0215,-1.9361,0;2.8953,1.8852,0;3.7792,3.1033,0;3.5041,.5069,0;5.2706,2.9455,0;8.0859,.9102,0;8.7035,-.4648,0;-.2944,-.4041,0;1.789,1.1056,0;1.7558,-2.2974,0;2.062,-3.2494,0;1.4329,-2.9265,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.4147,-.5272,0;-3.7233,-1.4783,0;-3.0934,-1.1571,0;-4.3532,-1.7996,0;-5.3044,-1.491,0;-4.9831,-2.1209,0;-2.2495,-3.0405,0;-2.0412,-4.0186,0;-2.6344,-3.6337,0;-1.448,-4.4035,0;-.47,-4.1952,0;-.8548,-4.7884,0;7.0317,-2.6597,0;7.8419,-3.2459,0;7.1437,-3.3579,0;6.1046,3.0415,0;7.0172,3.4504,0;6.3564,3.7022,0;-4.3785,1.3626,0;-3.7486,1.6838,0;-2.073,-1.4693,0;-1.0949,-1.261,0;-3.106,.424,0;-2.7974,1.3752,0;-1.3032,-.2829,0;-2.2813,-.4912,0;-3.736,.1027,0;-4.6871,.4114,0;-1.8646,-2.4474,0;-.8866,-2.239,0;1.3844,-1.2663,0;-4.9958,-.5398,0;-.6783,-3.2171,0;

Duplicates CHEMBL5198545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.sdf

Formula	C₃₇H₄₇ClN₆O₅
MW	691.27
InChIKey	LGPFSFYLMIYKOC-KAIYTOLRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.43
logP	3.8022
PSA	107.71
MR	198.038
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.0391
PM7_Total_Energy_ev	-8023.00332
PM7_Electronic_Energy_ev	-98343.03688
PM7_Dipole_Debye	37.45208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.838
PM7_LUMO_Energy_ev	-5.307
PM7_COSMO_Area_square_ang	609.79
PM7_COSMO_Volue_cubic_ang	861.54
PM7_Electron_Affinity_ev	5.307
PM7_Ionization_Energy_ev	11.838
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-8.5725
PM7_Electronigativity_ev	8.5725
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	11.25214457969683
OPENEYE_Name	3-[[4-[[3-(1-chloro-2,10-dimethoxy-9-anthryl)-5-methyl-isoxazole-4-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]-[3-(dimethylammonio)propyl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(c2OC)ccc(c3Cl)OC)c4c(c(on4)C)C(=O)Nc5cc(n(c5)C)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C
Canonical_SMILES	COc1ccc2c(c1Cl)c(c1noc(c1C(=O)Nc1cn(c(c1)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)C)C)c1c(c2OC)cccc1
InChI	1/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/p+2/fC37H47ClN6O5/h39,41-42H/q+2
InChI_3D	1S/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/p+2
AuxInfo	1/1/N:24,26,27,28,29,25,30,31,1,2,32,33,3,4,5,6,36,37,34,35,7,8,21,15,9,10,11,20,16,14,12,13,18,19,17,22,23,49,40,38,42,43,39,41,44,45,47,48,46/E:(2,3,4,5)(11,12)(17,18)(19,20)(41,42)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s11;s9d12;;s7d8;s6;s10d11;s12d16;s13s14;d7;d14;s14;s20;s21;;;;;;;;;;s32;s33;s32;s33;d19;s8s20s25;s15s22;s23s34s35;s26s27s36;s28s29s37;d22;d23;s21s38;s16s30;s17s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s42;s43;/rC:3.3925,1.8322,0;3.9825,2.6466,0;3.7974,.9118,0;4.9774,2.5405,0;7.793,.505,0;8.2062,-.4137,0;;1.3133,.9518,0;4.7982,.8138,0;5.3892,1.6274,0;6.7958,.6088,0;6.2041,-.2074,0;5.2017,-.1042,0;3.1698,-1.5161,0;1.0015,0,0;7.6144,-1.2299,0;6.3838,1.523,0;6.6095,-1.1273,0;4.1713,-1.5186,0;-.3065,.9518,0;2.8609,-2.4671,0;2.583,-.7064,0;-1.2577,1.2604,0;1.9089,-2.7734,0;.4993,2.5426,0;-3.569,-1.0028,0;-4.8288,-1.6453,0;-2.1454,-3.5296,0;-.959,-4.2993,0;7.4368,-2.9528,0;6.5609,3.2459,0;-3.9029,1.2082,0;-1.5839,-1.3651,0;-2.9517,.8996,0;-1.7922,-.3871,0;-4.2115,.2571,0;-1.3756,-2.3432,0;4.4807,-2.4712,0;.5008,1.5426,0;1.5883,-.8097,0;-2.0006,.591,0;-4.5202,-.6941,0;-1.1673,-3.3213,0;2.9908,.2067,0;-1.466,2.2385,0;3.6667,-3.06,0;8.023,-2.1426,0;6.9697,2.3333,0;6.0215,-1.9361,0;2.8953,1.8852,0;3.7792,3.1033,0;3.5041,.5069,0;5.2706,2.9455,0;8.0859,.9102,0;8.7035,-.4648,0;-.2944,-.4041,0;1.789,1.1056,0;1.7558,-2.2974,0;2.062,-3.2494,0;1.4329,-2.9265,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.4147,-.5272,0;-3.7233,-1.4783,0;-3.0934,-1.1571,0;-4.3532,-1.7996,0;-5.3044,-1.491,0;-4.9831,-2.1209,0;-2.2495,-3.0405,0;-2.0412,-4.0186,0;-2.6344,-3.6337,0;-1.448,-4.4035,0;-.47,-4.1952,0;-.8548,-4.7884,0;7.0317,-2.6597,0;7.8419,-3.2459,0;7.1437,-3.3579,0;6.1046,3.0415,0;7.0172,3.4504,0;6.3564,3.7022,0;-4.3785,1.3626,0;-3.7486,1.6838,0;-2.073,-1.4693,0;-1.0949,-1.261,0;-3.106,.424,0;-2.7974,1.3752,0;-1.3032,-.2829,0;-2.2813,-.4912,0;-3.736,.1027,0;-4.6871,.4114,0;-1.8646,-2.4474,0;-.8866,-2.239,0;1.3844,-1.2663,0;-4.9958,-.5398,0;-.6783,-3.2171,0;
Duplicates	CHEMBL5198545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p7.sdf