CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195054_p7 (2537720)

Formula C₃₄H₅₂N₅O₃

MW 578.82

InChIKey DFVMWDQHZYTBPU-QXJLNONGNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 1.6524

PSA 66.67

MR 178.345

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 472.32431

PM7_Total_Energy_ev -6670.51565

PM7_Electronic_Energy_ev -73006.98125

PM7_Dipole_Debye 7.15592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.488

PM7_LUMO_Energy_ev -7.428

PM7_COSMO_Area_square_ang 639.14

PM7_COSMO_Volue_cubic_ang 761.88

PM7_Electron_Affinity_ev 7.428

PM7_Ionization_Energy_ev 14.488

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -10.958

PM7_Electronigativity_ev 10.958

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 17.008181869688386

OPENEYE_Name 2-[7-[2-(diethylammonio)ethoxycarbonyl]-10-[2-(diethylammonio)ethyl]indolo[3,2-b]quinolin-11-yl]oxyethyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(c3c(n2)c4cc(ccc4n3CC[NH+](CC)CC)C(=O)OCC[NH+](CC)CC)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCn1c2ccc(cc2c2c1c(OCC[NH+](CC)CC)c1ccccc1n2)C(=O)OCC[NH+](CC)CC)CC

InChI 1/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3/p+3/fC34H52N5O3/h36-38H/q+3

InChI_3D 1S/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3/p+3

AuxInfo 1/1/N:17,18,19,20,21,22,24,25,26,27,28,29,1,2,3,5,4,6,30,23,31,32,33,34,7,10,8,9,11,13,12,14,15,16,35,37,38,39,36,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s9;s6d9;s12;s8d14;s10;;;;;;;;s17;s18;s19;s20;s21;s22;s23;;;s31;s32;s11d12;s13s14s23;s24s25s30;s26s27s31;s28s29s32;d16;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.9498,.007,0;.8754,-1.5086,0;6.0808,.5048,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;6.9528,-1.0022,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;7.8194,-1.5013,0;6.3279,3.5211,0;4.3194,5.5126,0;-.9862,1.2745,0;-1.7168,4.007,0;10.6816,2.0018,0;8.6795,3.9996,0;4.3364,1.5126,0;5.3279,3.5168,0;4.3237,4.5126,0;-.4857,2.1403,0;-.851,3.5065,0;9.6816,2.0007,0;8.6806,2.9996,0;4.3322,2.5126,0;.8805,2.5056,0;8.6827,.9996,0;1.7463,2.0052,0;8.6838,-.0004,0;2.6102,-1.5042,0;4.3407,.5126,0;4.3279,3.5126,0;.0147,3.0061,0;8.6816,1.9996,0;7.8204,-2.5013,0;2.612,1.5047,0;8.6848,-1.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;7.382,.2584,0;.8772,-2.0086,0;6.0796,1.0048,0;6.0814,-2.0041,0;6.33,3.0211,0;6.3258,4.0211,0;6.8279,3.5232,0;3.8194,5.5104,0;4.8194,5.5147,0;4.3173,6.0125,0;-1.4191,1.5248,0;-.5533,1.0243,0;-1.2364,.8416,0;-1.4666,4.4398,0;-1.967,3.5741,0;-2.1497,4.2572,0;10.6822,1.5018,0;10.6811,2.5018,0;11.1816,2.0023,0;9.1795,4.0002,0;8.1795,3.9991,0;8.679,4.4996,0;3.8364,1.5105,0;4.8364,1.5147,0;5.3258,4.0168,0;5.33,3.0168,0;3.8237,4.5104,0;4.8236,4.5147,0;-.0528,1.8901,0;-.9186,2.3905,0;-1.1013,3.0736,0;-.6008,3.9394,0;9.6811,2.5007,0;9.6822,1.5007,0;8.1806,2.9991,0;9.1806,3.0002,0;3.8322,2.5104,0;4.8322,2.5147,0;.6303,2.0727,0;1.1307,2.9385,0;9.1827,1.0002,0;8.1827,.9991,0;1.9965,2.438,0;1.496,1.5723,0;8.1838,-.0009,0;9.1838,.0002,0;3.8279,3.5104,0;.265,3.4389,0;8.1816,1.9991,0;

Duplicates CHEMBL5195054_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.sdf

Formula	C₃₄H₅₂N₅O₃
MW	578.82
InChIKey	DFVMWDQHZYTBPU-QXJLNONGNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	1.6524
PSA	66.67
MR	178.345
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	472.32431
PM7_Total_Energy_ev	-6670.51565
PM7_Electronic_Energy_ev	-73006.98125
PM7_Dipole_Debye	7.15592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.488
PM7_LUMO_Energy_ev	-7.428
PM7_COSMO_Area_square_ang	639.14
PM7_COSMO_Volue_cubic_ang	761.88
PM7_Electron_Affinity_ev	7.428
PM7_Ionization_Energy_ev	14.488
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-10.958
PM7_Electronigativity_ev	10.958
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	17.008181869688386
OPENEYE_Name	2-[7-[2-(diethylammonio)ethoxycarbonyl]-10-[2-(diethylammonio)ethyl]indolo[3,2-b]quinolin-11-yl]oxyethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(n2)c4cc(ccc4n3CC[NH+](CC)CC)C(=O)OCC[NH+](CC)CC)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCn1c2ccc(cc2c2c1c(OCC[NH+](CC)CC)c1ccccc1n2)C(=O)OCC[NH+](CC)CC)CC
InChI	1/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3/p+3/fC34H52N5O3/h36-38H/q+3
InChI_3D	1S/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3/p+3
AuxInfo	1/1/N:17,18,19,20,21,22,24,25,26,27,28,29,1,2,3,5,4,6,30,23,31,32,33,34,7,10,8,9,11,13,12,14,15,16,35,37,38,39,36,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s9;s6d9;s12;s8d14;s10;;;;;;;;s17;s18;s19;s20;s21;s22;s23;;;s31;s32;s11d12;s13s14s23;s24s25s30;s26s27s31;s28s29s32;d16;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s39;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.9498,.007,0;.8754,-1.5086,0;6.0808,.5048,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;6.9528,-1.0022,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;7.8194,-1.5013,0;6.3279,3.5211,0;4.3194,5.5126,0;-.9862,1.2745,0;-1.7168,4.007,0;10.6816,2.0018,0;8.6795,3.9996,0;4.3364,1.5126,0;5.3279,3.5168,0;4.3237,4.5126,0;-.4857,2.1403,0;-.851,3.5065,0;9.6816,2.0007,0;8.6806,2.9996,0;4.3322,2.5126,0;.8805,2.5056,0;8.6827,.9996,0;1.7463,2.0052,0;8.6838,-.0004,0;2.6102,-1.5042,0;4.3407,.5126,0;4.3279,3.5126,0;.0147,3.0061,0;8.6816,1.9996,0;7.8204,-2.5013,0;2.612,1.5047,0;8.6848,-1.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;7.382,.2584,0;.8772,-2.0086,0;6.0796,1.0048,0;6.0814,-2.0041,0;6.33,3.0211,0;6.3258,4.0211,0;6.8279,3.5232,0;3.8194,5.5104,0;4.8194,5.5147,0;4.3173,6.0125,0;-1.4191,1.5248,0;-.5533,1.0243,0;-1.2364,.8416,0;-1.4666,4.4398,0;-1.967,3.5741,0;-2.1497,4.2572,0;10.6822,1.5018,0;10.6811,2.5018,0;11.1816,2.0023,0;9.1795,4.0002,0;8.1795,3.9991,0;8.679,4.4996,0;3.8364,1.5105,0;4.8364,1.5147,0;5.3258,4.0168,0;5.33,3.0168,0;3.8237,4.5104,0;4.8236,4.5147,0;-.0528,1.8901,0;-.9186,2.3905,0;-1.1013,3.0736,0;-.6008,3.9394,0;9.6811,2.5007,0;9.6822,1.5007,0;8.1806,2.9991,0;9.1806,3.0002,0;3.8322,2.5104,0;4.8322,2.5147,0;.6303,2.0727,0;1.1307,2.9385,0;9.1827,1.0002,0;8.1827,.9991,0;1.9965,2.438,0;1.496,1.5723,0;8.1838,-.0009,0;9.1838,.0002,0;3.8279,3.5104,0;.265,3.4389,0;8.1816,1.9991,0;
Duplicates	CHEMBL5195054_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p7.sdf