CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197083_p7 (2539935)

Formula C₄₁H₄₈N₆O₄

MW 688.87

InChIKey HGTOCBYTVRDOBL-FTJOBRRVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 99

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.59

logP 4.9239

PSA 98.48

MR 206.56

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.22795

PM7_Total_Energy_ev -7965.64677

PM7_Electronic_Energy_ev -102917.78667

PM7_Dipole_Debye 34.8283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.952

PM7_LUMO_Energy_ev -5.403

PM7_COSMO_Area_square_ang 594.81

PM7_COSMO_Volue_cubic_ang 875.38

PM7_Electron_Affinity_ev 5.403

PM7_Ionization_Energy_ev 11.952

PM7_Energy_Gap_ev 6.549

PM7_Global_Hardness_ev 3.2745

PM7_Global_Softness_ev 0.30539013589861047

PM7_Chemical_Potential_ev -8.6775

PM7_Electronigativity_ev 8.6775

PM7_Back_Donation_Energy_ev -0.818625

PM7_Electrophilicity_ev 11.49778687585891

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

SMILES c1ccc(cc1)Oc2c3ccccc3c(c4c2cccc4)c5c(c(on5)C)C(=O)Nc6cc(n(c6)C)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN(C(=O)c1cc(cn1C)NC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Oc1ccccc1)CCC[NH+](C)C)C

InChI 1/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/p+2/fC41H48N6O4/h42,44-45H/q+2

InChI_3D 1S/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/p+2

AuxInfo 1/1/N:30,32,33,34,35,31,1,6,7,2,3,4,5,36,37,12,13,8,9,10,11,40,41,38,39,14,15,27,22,23,16,17,18,19,26,21,20,25,24,28,29,44,42,46,47,43,45,48,49,51,50/E:(2,3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(31,32)(33,34)(44,45)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;;;d8;s9;d10s16;s11s17;s16d17;;s14d15;d12s13;s18d19;s20s21;d14;d21;s21;s26;s27;;;;;;;;s36;s37;s36;s37;d25;s15s26s31;s22s28;s29s38s39;s32s33s40;s34s35s41;d28;d29;s27s42;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;s46;s47;/rC:11.5885,1.9504,0;3.8293,1.2232,0;8.048,-1.8438,0;4.4206,2.0366,0;8.6405,-1.0282,0;11.005,1.1383,0;11.1823,2.8642,0;4.2385,.3102,0;7.0465,-1.7358,0;5.4212,1.9369,0;8.2316,-.1046,0;10.005,1.2411,0;10.1824,2.967,0;;1.3133,.9518,0;5.2342,.2017,0;6.6387,-.8199,0;5.8246,1.0158,0;7.2313,-.0043,0;5.6418,-.7115,0;3.6099,-2.1234,0;1.0015,0,0;9.5887,2.1559,0;6.8225,.9167,0;4.6114,-2.1259,0;-.3065,.9518,0;3.301,-3.0744,0;2.583,-.7064,0;-1.2577,1.2604,0;1.635,-3.6103,0;.4993,2.5426,0;-3.569,-1.0028,0;-4.8288,-1.6453,0;-2.1454,-3.5296,0;-.959,-4.2993,0;-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;4.9208,-3.0785,0;.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;4.1068,-3.6673,0;7.8478,2.3348,0;12.0859,1.8993,0;3.332,1.275,0;8.2508,-2.3009,0;4.2161,2.4928,0;9.1377,-1.081,0;11.21,.6823,0;11.4759,3.269,0;3.9443,-.0941,0;6.752,-2.1399,0;5.7153,2.3413,0;8.5249,.3003,0;9.7133,.835,0;9.9793,3.4239,0;-.2944,-.4041,0;1.789,1.1056,0;1.4819,-3.1344,0;1.7882,-4.0863,0;1.1591,-3.7635,0;-.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;-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 CHEMBL5197083_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.sdf

Formula	C₄₁H₄₈N₆O₄
MW	688.87
InChIKey	HGTOCBYTVRDOBL-FTJOBRRVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	99
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.59
logP	4.9239
PSA	98.48
MR	206.56
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.22795
PM7_Total_Energy_ev	-7965.64677
PM7_Electronic_Energy_ev	-102917.78667
PM7_Dipole_Debye	34.8283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.952
PM7_LUMO_Energy_ev	-5.403
PM7_COSMO_Area_square_ang	594.81
PM7_COSMO_Volue_cubic_ang	875.38
PM7_Electron_Affinity_ev	5.403
PM7_Ionization_Energy_ev	11.952
PM7_Energy_Gap_ev	6.549
PM7_Global_Hardness_ev	3.2745
PM7_Global_Softness_ev	0.30539013589861047
PM7_Chemical_Potential_ev	-8.6775
PM7_Electronigativity_ev	8.6775
PM7_Back_Donation_Energy_ev	-0.818625
PM7_Electrophilicity_ev	11.49778687585891
OPENEYE_Name	3-[3-(dimethylammonio)propyl-[1-methyl-4-[[5-methyl-3-(10-phenoxy-9-anthryl)isoxazole-4-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Oc2c3ccccc3c(c4c2cccc4)c5c(c(on5)C)C(=O)Nc6cc(n(c6)C)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN(C(=O)c1cc(cn1C)NC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Oc1ccccc1)CCC[NH+](C)C)C
InChI	1/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/p+2/fC41H48N6O4/h42,44-45H/q+2
InChI_3D	1S/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/p+2
AuxInfo	1/1/N:30,32,33,34,35,31,1,6,7,2,3,4,5,36,37,12,13,8,9,10,11,40,41,38,39,14,15,27,22,23,16,17,18,19,26,21,20,25,24,28,29,44,42,46,47,43,45,48,49,51,50/E:(2,3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(31,32)(33,34)(44,45)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;;;d8;s9;d10s16;s11s17;s16d17;;s14d15;d12s13;s18d19;s20s21;d14;d21;s21;s26;s27;;;;;;;;s36;s37;s36;s37;d25;s15s26s31;s22s28;s29s38s39;s32s33s40;s34s35s41;d28;d29;s27s42;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;s46;s47;/rC:11.5885,1.9504,0;3.8293,1.2232,0;8.048,-1.8438,0;4.4206,2.0366,0;8.6405,-1.0282,0;11.005,1.1383,0;11.1823,2.8642,0;4.2385,.3102,0;7.0465,-1.7358,0;5.4212,1.9369,0;8.2316,-.1046,0;10.005,1.2411,0;10.1824,2.967,0;;1.3133,.9518,0;5.2342,.2017,0;6.6387,-.8199,0;5.8246,1.0158,0;7.2313,-.0043,0;5.6418,-.7115,0;3.6099,-2.1234,0;1.0015,0,0;9.5887,2.1559,0;6.8225,.9167,0;4.6114,-2.1259,0;-.3065,.9518,0;3.301,-3.0744,0;2.583,-.7064,0;-1.2577,1.2604,0;1.635,-3.6103,0;.4993,2.5426,0;-3.569,-1.0028,0;-4.8288,-1.6453,0;-2.1454,-3.5296,0;-.959,-4.2993,0;-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;4.9208,-3.0785,0;.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;4.1068,-3.6673,0;7.8478,2.3348,0;12.0859,1.8993,0;3.332,1.275,0;8.2508,-2.3009,0;4.2161,2.4928,0;9.1377,-1.081,0;11.21,.6823,0;11.4759,3.269,0;3.9443,-.0941,0;6.752,-2.1399,0;5.7153,2.3413,0;8.5249,.3003,0;9.7133,.835,0;9.9793,3.4239,0;-.2944,-.4041,0;1.789,1.1056,0;1.4819,-3.1344,0;1.7882,-4.0863,0;1.1591,-3.7635,0;-.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;-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	CHEMBL5197083_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p7.sdf