CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110592_m2 (11451)

Formula C₃₄H₅₀N₄O₄

MW 578.79

InChIKey WBABCJKEJWVBJL-WKUDPCNYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.9

logP 5.7984

PSA 92.34

MR 170.035

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.1283

PM7_Total_Energy_ev -6764.48994

PM7_Electronic_Energy_ev -71139.94521

PM7_Dipole_Debye 4.35521

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.693

PM7_LUMO_Energy_ev -5.642

PM7_COSMO_Area_square_ang 632.6

PM7_COSMO_Volue_cubic_ang 742.17

PM7_Electron_Affinity_ev 5.642

PM7_Ionization_Energy_ev 12.693

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -9.1675

PM7_Electronigativity_ev 9.1675

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 11.91931020422635

OPENEYE_Name methyl-[3-[[4-[3-[methyl(dipropyl)ammonio]propanoylamino]-9,10-dioxo-1-anthryl]amino]-3-oxo-propyl]-dipropyl-ammonium

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+](C)(CCC)CCC)NC(=O)CC[N+](C)(CCC)CCC)C2=O

Canonical_SMILES CCC[N+](CCC)(CCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+](CCC)(CCC)C)C

InChI 1/C34H48N4O4/c1-7-19-37(5,20-8-2)23-17-29(39)35-27-15-16-28(36-30(40)18-24-38(6,21-9-3)22-10-4)32-31(27)33(41)25-13-11-12-14-26(25)34(32)42/h11-16H,7-10,17-24H2,1-6H3/p+2/fC34H50N4O4/h35-36H/q+2

InChI_3D 1S/C34H48N4O4/c1-7-19-37(5,20-8-2)23-17-29(39)35-27-15-16-28(36-30(40)18-24-38(6,21-9-3)22-10-4)32-31(27)33(41)25-13-11-12-14-26(25)34(32)42/h11-16H,7-10,17-24H2,1-6H3/p+2

AuxInfo 1/5/N:17,18,19,20,21,22,25,26,27,28,1,2,3,4,5,6,23,24,31,32,33,34,29,30,7,8,11,12,15,16,9,10,13,14,35,36,37,38,41,42,39,40/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/F:m/E:m/CRV:37+1,38+1,39-1,40-1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;;;;;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s11s15;s12s16;s21s29s31s32;s22s30s33s34;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;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;s35;s36;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;5.2005,-8.0022,0;8.2036,-5.0053,0;5.1946,9.0164,0;2.1997,6.0112,0;4.2036,-5.0012,0;6.1997,6.0181,0;5.2056,-3.0022,0;5.2032,4.0164,0;5.2015,-7.0022,0;7.2036,-5.0043,0;5.1963,8.0164,0;3.1997,6.0129,0;5.2046,-4.0022,0;5.2015,5.0164,0;5.2026,-6.0022,0;6.2036,-5.0032,0;5.198,7.0164,0;4.1997,6.0147,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2036,-5.0022,0;5.1997,6.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7005,-8.0027,0;4.7005,-8.0017,0;5.2,-8.5022,0;8.2041,-4.5053,0;8.2031,-5.5053,0;8.7036,-5.0058,0;4.6946,9.0155,0;5.6946,9.0173,0;5.1937,9.5164,0;2.2006,5.5112,0;2.1989,6.5112,0;1.6997,6.0103,0;4.2031,-5.5012,0;4.2041,-4.5012,0;3.7036,-5.0006,0;6.1989,6.5181,0;6.2006,5.5181,0;6.6997,6.019,0;5.7056,-3.0027,0;4.7056,-3.0017,0;4.7032,4.0155,0;5.7032,4.0173,0;4.7015,-7.0017,0;5.7015,-7.0027,0;7.2031,-5.5043,0;7.2041,-4.5043,0;5.6963,8.0173,0;4.6963,8.0155,0;3.1989,6.5129,0;3.2006,5.5129,0;5.7046,-4.0027,0;4.7046,-4.0017,0;4.7015,5.0155,0;5.7015,5.0173,0;4.7026,-6.0017,0;5.7026,-6.0027,0;6.2031,-5.5032,0;6.2041,-4.5032,0;5.698,7.0173,0;4.698,7.0155,0;4.1989,6.5147,0;4.2006,5.5147,0;3.9079,-1.7509,0;3.9063,2.7641,0;

Duplicates CHEMBL110592_m2;CHEMBL1180010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.sdf

Formula	C₃₄H₅₀N₄O₄
MW	578.79
InChIKey	WBABCJKEJWVBJL-WKUDPCNYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.9
logP	5.7984
PSA	92.34
MR	170.035
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.1283
PM7_Total_Energy_ev	-6764.48994
PM7_Electronic_Energy_ev	-71139.94521
PM7_Dipole_Debye	4.35521
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.693
PM7_LUMO_Energy_ev	-5.642
PM7_COSMO_Area_square_ang	632.6
PM7_COSMO_Volue_cubic_ang	742.17
PM7_Electron_Affinity_ev	5.642
PM7_Ionization_Energy_ev	12.693
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-9.1675
PM7_Electronigativity_ev	9.1675
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	11.91931020422635
OPENEYE_Name	methyl-[3-[[4-[3-[methyl(dipropyl)ammonio]propanoylamino]-9,10-dioxo-1-anthryl]amino]-3-oxo-propyl]-dipropyl-ammonium
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+](C)(CCC)CCC)NC(=O)CC[N+](C)(CCC)CCC)C2=O
Canonical_SMILES	CCC[N+](CCC)(CCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+](CCC)(CCC)C)C
InChI	1/C34H48N4O4/c1-7-19-37(5,20-8-2)23-17-29(39)35-27-15-16-28(36-30(40)18-24-38(6,21-9-3)22-10-4)32-31(27)33(41)25-13-11-12-14-26(25)34(32)42/h11-16H,7-10,17-24H2,1-6H3/p+2/fC34H50N4O4/h35-36H/q+2
InChI_3D	1S/C34H48N4O4/c1-7-19-37(5,20-8-2)23-17-29(39)35-27-15-16-28(36-30(40)18-24-38(6,21-9-3)22-10-4)32-31(27)33(41)25-13-11-12-14-26(25)34(32)42/h11-16H,7-10,17-24H2,1-6H3/p+2
AuxInfo	1/5/N:17,18,19,20,21,22,25,26,27,28,1,2,3,4,5,6,23,24,31,32,33,34,29,30,7,8,11,12,15,16,9,10,13,14,35,36,37,38,41,42,39,40/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/F:m/E:m/CRV:37+1,38+1,39-1,40-1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;;;;;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s11s15;s12s16;s21s29s31s32;s22s30s33s34;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;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;s35;s36;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;5.2005,-8.0022,0;8.2036,-5.0053,0;5.1946,9.0164,0;2.1997,6.0112,0;4.2036,-5.0012,0;6.1997,6.0181,0;5.2056,-3.0022,0;5.2032,4.0164,0;5.2015,-7.0022,0;7.2036,-5.0043,0;5.1963,8.0164,0;3.1997,6.0129,0;5.2046,-4.0022,0;5.2015,5.0164,0;5.2026,-6.0022,0;6.2036,-5.0032,0;5.198,7.0164,0;4.1997,6.0147,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2036,-5.0022,0;5.1997,6.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7005,-8.0027,0;4.7005,-8.0017,0;5.2,-8.5022,0;8.2041,-4.5053,0;8.2031,-5.5053,0;8.7036,-5.0058,0;4.6946,9.0155,0;5.6946,9.0173,0;5.1937,9.5164,0;2.2006,5.5112,0;2.1989,6.5112,0;1.6997,6.0103,0;4.2031,-5.5012,0;4.2041,-4.5012,0;3.7036,-5.0006,0;6.1989,6.5181,0;6.2006,5.5181,0;6.6997,6.019,0;5.7056,-3.0027,0;4.7056,-3.0017,0;4.7032,4.0155,0;5.7032,4.0173,0;4.7015,-7.0017,0;5.7015,-7.0027,0;7.2031,-5.5043,0;7.2041,-4.5043,0;5.6963,8.0173,0;4.6963,8.0155,0;3.1989,6.5129,0;3.2006,5.5129,0;5.7046,-4.0027,0;4.7046,-4.0017,0;4.7015,5.0155,0;5.7015,5.0173,0;4.7026,-6.0017,0;5.7026,-6.0027,0;6.2031,-5.5032,0;6.2041,-4.5032,0;5.698,7.0173,0;4.698,7.0155,0;4.1989,6.5147,0;4.2006,5.5147,0;3.9079,-1.7509,0;3.9063,2.7641,0;
Duplicates	CHEMBL110592_m2;CHEMBL1180010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110592_m2.sdf