CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106230_p0_t1 (6548)

Formula C₄₁H₅₂N₉O₄

MW 734.92

InChIKey JNKXXSRTKJKQPR-YHKZOYSENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.51

logP 0.3911

PSA 161.3

MR 222.363

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 441.48452

PM7_Total_Energy_ev -8572.36058

PM7_Electronic_Energy_ev -107526.65026

PM7_Dipole_Debye 14.17324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.547

PM7_LUMO_Energy_ev -6.754

PM7_COSMO_Area_square_ang 694.14

PM7_COSMO_Volue_cubic_ang 888.9

PM7_Electron_Affinity_ev 6.754

PM7_Ionization_Energy_ev 13.547

PM7_Energy_Gap_ev 6.793

PM7_Global_Hardness_ev 3.3965

PM7_Global_Softness_ev 0.2944207272191962

PM7_Chemical_Potential_ev -10.1505

PM7_Electronigativity_ev 10.1505

PM7_Back_Donation_Energy_ev -0.849125

PM7_Electrophilicity_ev 15.16747390696305

OPENEYE_Name (~{S})-2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C

Canonical_SMILES C[N@H+](CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1

InChI 1/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/p+3/fC41H52N9O4/h44-50H/q+3

InChI_3D 1S/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/p+3

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,5,6,8,9,7,10,34,35,37,36,38,39,41,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,44,45,47,46,42,43,48,49,50,51,52,54,53/E:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;;;s34;s35;s36;s37;s19s21;s20s22;s23s34;s24s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;18.0037,-.6412,0;0,-1.0057,0;18.0016,-1.6469,0;.8679,.5079,0;17.1368,-.1315,0;12.7858,-1.6357,0;.8679,-1.5033,0;17.1327,-2.1427,0;12.7883,-.6277,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;16.2679,-.6377,0;3.4735,.0022,0;14.5302,-.6319,0;13.6584,-2.1391,0;5.2158,-1.0053,0;1.7371,-1.0057,0;16.2645,-1.6433,0;3.4738,-1.0059,0;14.5278,-1.64,0;13.6632,-.1229,0;4.3415,.5094,0;2.6012,.5067,0;15.4035,-.1292,0;13.6566,-3.8891,0;6.7304,-1.8819,0;10.5714,1.5229,0;10.2106,2.8903,0;6.4338,3.8791,0;7.8004,3.5154,0;10.6944,-2.02,0;12.8029,1.3804,0;5.2049,2.0109,0;11.9245,-3.8873,0;8.4625,-1.8837,0;11.9388,1.8837,0;6.0701,2.5124,0;11.059,-3.3864,0;9.328,-2.3846,0;2.6038,-1.5046,0;15.3968,-2.1405,0;13.667,.8771,0;4.3398,1.5094,0;12.79,-4.3882,0;7.597,-1.3828,0;11.0747,2.387,0;6.9352,3.0139,0;10.1935,-2.8855,0;2.5985,1.5067,0;15.4083,.8708,0;14.5221,-4.39,0;6.7294,-2.8819,0;-.4337,.2487,0;18.4379,-.3934,0;-.4326,-1.2564,0;18.4337,-1.8985,0;.8679,1.0079,0;17.1379,.3685,0;12.3525,-1.8853,0;.8677,-2.0033,0;17.1318,-2.6427,0;12.3556,-.3771,0;4.3417,-2.0068,0;5.6486,.2525,0;11.0035,1.2712,0;10.1393,1.7745,0;10.3198,1.0908,0;9.9589,2.4582,0;10.4622,3.3223,0;9.7785,3.1419,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;10.2616,-1.7695,0;11.1272,-2.2704,0;10.9448,-1.5872,0;13.0546,1.8125,0;12.5513,.9484,0;5.4557,1.5783,0;4.9542,2.4435,0;12.175,-3.4545,0;11.6741,-4.32,0;8.212,-2.3164,0;8.7129,-1.4509,0;11.6872,1.4516,0;12.1904,2.3158,0;5.8193,2.945,0;6.3208,2.0798,0;10.8086,-3.8191,0;11.3095,-2.9536,0;9.5784,-1.9518,0;9.0775,-2.8173,0;2.6033,-2.0046,0;15.3962,-2.6405,0;14.101,1.1255,0;3.9063,1.7586,0;12.7895,-4.8882,0;7.5975,-.8828,0;11.3263,2.8191,0;7.186,2.5813,0;9.9431,-3.3182,0;

Duplicates CHEMBL106230_p0_t1;CHEMBL106230_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.sdf

Formula	C₄₁H₅₂N₉O₄
MW	734.92
InChIKey	JNKXXSRTKJKQPR-YHKZOYSENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.51
logP	0.3911
PSA	161.3
MR	222.363
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	441.48452
PM7_Total_Energy_ev	-8572.36058
PM7_Electronic_Energy_ev	-107526.65026
PM7_Dipole_Debye	14.17324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.547
PM7_LUMO_Energy_ev	-6.754
PM7_COSMO_Area_square_ang	694.14
PM7_COSMO_Volue_cubic_ang	888.9
PM7_Electron_Affinity_ev	6.754
PM7_Ionization_Energy_ev	13.547
PM7_Energy_Gap_ev	6.793
PM7_Global_Hardness_ev	3.3965
PM7_Global_Softness_ev	0.2944207272191962
PM7_Chemical_Potential_ev	-10.1505
PM7_Electronigativity_ev	10.1505
PM7_Back_Donation_Energy_ev	-0.849125
PM7_Electrophilicity_ev	15.16747390696305
OPENEYE_Name	(~{S})-2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C
Canonical_SMILES	C[N@H+](CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1
InChI	1/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/p+3/fC41H52N9O4/h44-50H/q+3
InChI_3D	1S/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/p+3
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,5,6,8,9,7,10,34,35,37,36,38,39,41,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,44,45,47,46,42,43,48,49,50,51,52,54,53/E:(1,2)(3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;;;s34;s35;s36;s37;s19s21;s20s22;s23s34;s24s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;18.0037,-.6412,0;0,-1.0057,0;18.0016,-1.6469,0;.8679,.5079,0;17.1368,-.1315,0;12.7858,-1.6357,0;.8679,-1.5033,0;17.1327,-2.1427,0;12.7883,-.6277,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;16.2679,-.6377,0;3.4735,.0022,0;14.5302,-.6319,0;13.6584,-2.1391,0;5.2158,-1.0053,0;1.7371,-1.0057,0;16.2645,-1.6433,0;3.4738,-1.0059,0;14.5278,-1.64,0;13.6632,-.1229,0;4.3415,.5094,0;2.6012,.5067,0;15.4035,-.1292,0;13.6566,-3.8891,0;6.7304,-1.8819,0;10.5714,1.5229,0;10.2106,2.8903,0;6.4338,3.8791,0;7.8004,3.5154,0;10.6944,-2.02,0;12.8029,1.3804,0;5.2049,2.0109,0;11.9245,-3.8873,0;8.4625,-1.8837,0;11.9388,1.8837,0;6.0701,2.5124,0;11.059,-3.3864,0;9.328,-2.3846,0;2.6038,-1.5046,0;15.3968,-2.1405,0;13.667,.8771,0;4.3398,1.5094,0;12.79,-4.3882,0;7.597,-1.3828,0;11.0747,2.387,0;6.9352,3.0139,0;10.1935,-2.8855,0;2.5985,1.5067,0;15.4083,.8708,0;14.5221,-4.39,0;6.7294,-2.8819,0;-.4337,.2487,0;18.4379,-.3934,0;-.4326,-1.2564,0;18.4337,-1.8985,0;.8679,1.0079,0;17.1379,.3685,0;12.3525,-1.8853,0;.8677,-2.0033,0;17.1318,-2.6427,0;12.3556,-.3771,0;4.3417,-2.0068,0;5.6486,.2525,0;11.0035,1.2712,0;10.1393,1.7745,0;10.3198,1.0908,0;9.9589,2.4582,0;10.4622,3.3223,0;9.7785,3.1419,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;10.2616,-1.7695,0;11.1272,-2.2704,0;10.9448,-1.5872,0;13.0546,1.8125,0;12.5513,.9484,0;5.4557,1.5783,0;4.9542,2.4435,0;12.175,-3.4545,0;11.6741,-4.32,0;8.212,-2.3164,0;8.7129,-1.4509,0;11.6872,1.4516,0;12.1904,2.3158,0;5.8193,2.945,0;6.3208,2.0798,0;10.8086,-3.8191,0;11.3095,-2.9536,0;9.5784,-1.9518,0;9.0775,-2.8173,0;2.6033,-2.0046,0;15.3962,-2.6405,0;14.101,1.1255,0;3.9063,1.7586,0;12.7895,-4.8882,0;7.5975,-.8828,0;11.3263,2.8191,0;7.186,2.5813,0;9.9431,-3.3182,0;
Duplicates	CHEMBL106230_p0_t1;CHEMBL106230_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t1.sdf